CID 470587

Schembl7418931

Structural Information

Molecular Formula
C33H43N5O7
SMILES
C1CCC(CC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C33H43N5O7/c34-28(39)20-26(37-33(44)45-21-23-13-6-2-7-14-23)30(41)36-25(19-22-11-4-1-5-12-22)29(40)32(43)38-18-10-17-27(38)31(42)35-24-15-8-3-9-16-24/h1-2,4-7,11-14,24-27,29,40H,3,8-10,15-21H2,(H2,34,39)(H,35,42)(H,36,41)(H,37,44)/t25-,26-,27-,29-/m0/s1
InChIKey
GGXCNWGMXANQFD-QFVIIZQESA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

621.3162 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32348 236.9
[M+Na]+ 644.30542 226.7
[M-H]- 620.30892 242.6
[M+NH4]+ 639.35002 233.7
[M+K]+ 660.27936 227.5
[M+H-H2O]+ 604.31346 225.7
[M+HCOO]- 666.31440 246.2
[M+CH3COO]- 680.33005 269.3
[M+Na-2H]- 642.29087 228.0
[M]+ 621.31565 228.0
[M]- 621.31675 228.0
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.