CID 516010

Benzyl n-[(1s)-1-[[(1s)-1-benzyl-2-[[(1s)-1-formyl-2-(isopropoxycarbonylamino)ethyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

Structural Information

Molecular Formula
C30H40N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CNC(=O)OC(C)C)C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H40N4O7/c1-20(2)15-25(34-30(39)40-19-23-13-9-6-10-14-23)28(37)33-26(16-22-11-7-5-8-12-22)27(36)32-24(18-35)17-31-29(38)41-21(3)4/h5-14,18,20-21,24-26H,15-17,19H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey
KSZQRACXBIWCDS-GSDHBNRESA-N
Compound name
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-(propan-2-yloxycarbonylamino)propan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2897 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29698 240.0
[M+Na]+ 591.27892 234.0
[M-H]- 567.28242 243.5
[M+NH4]+ 586.32352 240.6
[M+K]+ 607.25286 235.6
[M+H-H2O]+ 551.28696 228.6
[M+HCOO]- 613.28790 256.3
[M+CH3COO]- 627.30355 264.6
[M+Na-2H]- 589.26437 232.5
[M]+ 568.28915 241.9
[M]- 568.29025 241.9
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.