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

literature stripe

Patent stripe

patents stripe