CID 501776

Phch2-o-co-asn-(2s, 3s)-ahpba-(l)-pip-nh-tbu

Structural Information

Molecular Formula
C32H43N5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H](CCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C32H43N5O8/c1-32(2,3)36-29(42)25-17-22(38)14-15-37(25)30(43)27(40)23(16-20-10-6-4-7-11-20)34-28(41)24(18-26(33)39)35-31(44)45-19-21-12-8-5-9-13-21/h4-13,22-25,27,38,40H,14-19H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t22-,23-,24-,25-,27-/m0/s1
InChIKey
JUGVARLPWNOOFQ-CPHHOOCTSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-hydroxypiperidin-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

625.31116 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.31844 240.0
[M+Na]+ 648.30038 232.3
[M-H]- 624.30388 242.2
[M+NH4]+ 643.34498 235.3
[M+K]+ 664.27432 234.3
[M+H-H2O]+ 608.30842 229.5
[M+HCOO]- 670.30936 247.7
[M+CH3COO]- 684.32501 271.6
[M+Na-2H]- 646.28583 267.3
[M]+ 625.31061 234.7
[M]- 625.31171 234.7
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.