CID 501752

Phch2-o-co-asn-(2s, 3s)-ahpba-pro-nh-ch2-c6h11

Structural Information

Molecular Formula
C34H45N5O7
SMILES
C1CCC(CC1)CNC(=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/C34H45N5O7/c35-29(40)20-27(38-34(45)46-22-25-15-8-3-9-16-25)31(42)37-26(19-23-11-4-1-5-12-23)30(41)33(44)39-18-10-17-28(39)32(43)36-21-24-13-6-2-7-14-24/h1,3-5,8-9,11-12,15-16,24,26-28,30,41H,2,6-7,10,13-14,17-22H2,(H2,35,40)(H,36,43)(H,37,42)(H,38,45)/t26-,27-,28-,30-/m0/s1
InChIKey
WOPZRFKQHNGEBN-NUISNXNRSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(cyclohexylmethylcarbamoyl)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

0
References

0
Patents

635.3319 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.33918 240.7
[M+Na]+ 658.32112 230.0
[M-H]- 634.32462 246.2
[M+NH4]+ 653.36572 236.9
[M+K]+ 674.29506 230.6
[M+H-H2O]+ 618.32916 229.3
[M+HCOO]- 680.33010 249.6
[M+CH3COO]- 694.34575 272.0
[M+Na-2H]- 656.30657 231.4
[M]+ 635.33135 232.1
[M]- 635.33245 232.1
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.