CID 503820

(2s)-2-[[(2s)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoyl]amino]-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-isopropyl-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-oxo-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C59H68N8O8
SMILES
CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CN(C=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)NC(=O)C)O)C=C2
InChI
InChI=1S/C59H68N8O8/c1-38(2)51-56(72)60-31-18-32-75-47-29-27-42(28-30-47)34-49(54(70)65-51)64-58(74)53(69)48(33-41-19-10-6-11-20-41)63-57(73)52(39(3)4)66-55(71)50(62-40(5)68)35-46-36-67(37-61-46)59(43-21-12-7-13-22-43,44-23-14-8-15-24-44)45-25-16-9-17-26-45/h6-17,19-30,36-39,48-53,69H,18,31-35H2,1-5H3,(H,60,72)(H,62,68)(H,63,73)(H,64,74)(H,65,70)(H,66,71)/t48-,49-,50-,51-,52-,53+/m0/s1
InChIKey
VJQDNUUFVYCSMC-SDPHCHFUSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoyl]amino]-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1016.516 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5233 289.3
[M+Na]+ 1039.5052 295.1
[M-H]- 1015.5087 288.2
[M+NH4]+ 1034.5498 291.2
[M+K]+ 1055.4792 278.8
[M+H-H2O]+ 999.51326 260.1
[M+HCOO]- 1061.5142 291.5
[M+CH3COO]- 1075.5299 293.5
[M+Na-2H]- 1037.4907 300.5
[M]+ 1016.5155 328.3
[M]- 1016.5165 328.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.