CID 501860

Phch2-o-co-asn-(2s,3s)-ahpba-dmp-nh2

Structural Information

Molecular Formula
C29H37N5O7
SMILES
CC1(CCN([C@@H]1C(=O)N)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C
InChI
InChI=1S/C29H37N5O7/c1-29(2)13-14-34(24(29)25(31)37)27(39)23(36)20(15-18-9-5-3-6-10-18)32-26(38)21(16-22(30)35)33-28(40)41-17-19-11-7-4-8-12-19/h3-12,20-21,23-24,36H,13-17H2,1-2H3,(H2,30,35)(H2,31,37)(H,32,38)(H,33,40)/t20-,21-,23-,24+/m0/s1
InChIKey
FOIWSYUASYGKDK-HIGZBPRKSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-carbamoyl-3,3-dimethylpyrrolidin-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

567.2693 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.27658 231.6
[M+Na]+ 590.25852 227.1
[M-H]- 566.26202 236.0
[M+NH4]+ 585.30312 233.6
[M+K]+ 606.23246 228.2
[M+H-H2O]+ 550.26656 222.4
[M+HCOO]- 612.26750 244.6
[M+CH3COO]- 626.28315 261.6
[M+Na-2H]- 588.24397 223.6
[M]+ 567.26875 227.9
[M]- 567.26985 227.9
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.