CID 501738

Phch2ch2co-asn-(2s, 3s)-ahpba-pro-beta ala-nh2

Structural Information

Molecular Formula
C31H40N6O7
SMILES
C1C[C@H](N(C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O)C(=O)NCCC(=O)N
InChI
InChI=1S/C31H40N6O7/c32-25(38)15-16-34-30(43)24-12-7-17-37(24)31(44)28(41)22(18-21-10-5-2-6-11-21)36-29(42)23(19-26(33)39)35-27(40)14-13-20-8-3-1-4-9-20/h1-6,8-11,22-24,28,41H,7,12-19H2,(H2,32,38)(H2,33,39)(H,34,43)(H,35,40)(H,36,42)/t22-,23-,24-,28-/m0/s1
InChIKey
CBJHRIWSCGQPBM-TVQWTUMOSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[(3-amino-3-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.29584 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.30312 238.7
[M+Na]+ 631.28506 230.4
[M-H]- 607.28856 242.4
[M+NH4]+ 626.32966 236.2
[M+K]+ 647.25900 231.6
[M+H-H2O]+ 591.29310 227.7
[M+HCOO]- 653.29404 251.4
[M+CH3COO]- 667.30969 272.1
[M+Na-2H]- 629.27051 267.7
[M]+ 608.29529 232.8
[M]- 608.29639 232.8
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.