CID 167312471

Mk-0616

Structural Information

Molecular Formula
C81H109FN15O15S2
SMILES
CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)C[C@H]5C(=O)N6CC[C@@H]([C@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC7=CC=C(C=C7)OC)C(=O)N8CCC[C@@]8(C)C(=O)NCCS)OC/C=C/CC9=CC(=CC=C9)C[C@@H](C(=O)N5)NC(=O)[C@@H](C)NC(=O)[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C
InChI
InChI=1S/C81H108FN15O15S2/c1-50-38-51(2)40-60(39-50)96-49-59(91-92-96)48-93-47-57(62-45-58(82)19-22-67(62)93)44-65-78(106)94-29-23-68(72(94)77(105)90-71(53(4)98)76(104)89-64(42-55-17-20-61(109-9)21-18-55)79(107)95-28-13-26-81(95,5)80(108)83-27-37-114)112-31-11-10-14-54-15-12-16-56(41-54)43-63(74(102)88-65)87-73(101)52(3)85-75(103)66(86-70(100)25-36-113)46-84-69(99)24-32-110-34-35-111-33-30-97(6,7)8/h10-12,15-22,38-41,45,47,49,52-53,63-66,68,71-72,98H,13-14,23-37,42-44,46,48H2,1-9H3,(H9-,83,84,85,86,87,88,89,90,99,100,101,102,103,104,105,108,113,114)/p+1/b11-10+/t52-,53-,63+,64+,65+,66+,68+,71+,72+,81+/m1/s1
InChIKey
WQYKXIAUKXSSIN-ZPWCAMBLSA-O
Compound name
2-[2-[3-[[(2S)-3-[[(2R)-1-[[(3E,7S,12S,15S,22S)-12-[[1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]-5-fluoroindol-3-yl]methyl]-22-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-(4-methoxyphenyl)-1-[(2S)-2-methyl-2-(2-sulfanylethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-11,14-dioxo-6-oxa-10,13-diazatricyclo[15.3.1.17,10]docosa-1(21),3,17,19-tetraen-15-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-(3-sulfanylpropanoylamino)propyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

1614.7653 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1615.7726 350.6
[M+Na]+ 1637.7545 360.2
[M-H]- 1613.7580 354.4
[M+NH4]+ 1632.7991 355.7
[M+K]+ 1653.7285 348.0
[M+H-H2O]+ 1597.7626 325.0
[M+HCOO]- 1659.7635 353.7
[M+CH3COO]- 1673.7792 353.7
[M+Na-2H]- 1635.7400 373.0
[M]+ 1614.7648 404.8
[M]- 1614.7658 404.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.