CID 478356

(2s)-n-[4-((2s)-2-{(2s)-3-indol-3-yl-2-[(4-oxo(4h-chromen-2-yl))carbonylamino]propanoylamino}-3-methylbutanoylamino)(1s,2s,3s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl]-3-methyl-2-[(4-oxo(4h-chromen-2-yl))carbonylamino]butanamide

Structural Information

Molecular Formula
C59H60N6O11
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C5=CC(=O)C6=CC=CC=C6O5)O)O)NC(=O)C7=CC(=O)C8=CC=CC=C8O7
InChI
InChI=1S/C59H60N6O11/c1-33(2)51(64-55(70)44(29-37-32-60-41-24-14-11-21-38(37)41)63-56(71)49-30-45(66)39-22-12-15-25-47(39)75-49)58(73)61-42(27-35-17-7-5-8-18-35)53(68)54(69)43(28-36-19-9-6-10-20-36)62-59(74)52(34(3)4)65-57(72)50-31-46(67)40-23-13-16-26-48(40)76-50/h5-26,30-34,42-44,51-54,60,68-69H,27-29H2,1-4H3,(H,61,73)(H,62,74)(H,63,71)(H,64,70)(H,65,72)/t42-,43-,44-,51-,52-,53-,54-/m0/s1
InChIKey
APIHKGLUFQAZHP-KNULOVICSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-oxochromene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1028.432 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.4393 302.3
[M+Na]+ 1051.4212 307.8
[M-H]- 1027.4247 312.6
[M+NH4]+ 1046.4658 309.2
[M+K]+ 1067.3952 302.3
[M+H-H2O]+ 1011.4293 281.6
[M+HCOO]- 1073.4302 308.8
[M+CH3COO]- 1087.4459 310.5
[M+Na-2H]- 1049.4067 333.8
[M]+ 1028.4315 360.5
[M]- 1028.4325 360.5
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.