CID 501789

Boc-sma-(2s, 3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C27H43N5O8S
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C27H43N5O8S/c1-26(2,3)31-23(35)20-13-10-14-32(20)24(36)21(33)18(15-17-11-8-7-9-12-17)29-22(34)19(16-41(28,38)39)30-25(37)40-27(4,5)6/h7-9,11-12,18-21,33H,10,13-16H2,1-6H3,(H,29,34)(H,30,37)(H,31,35)(H2,28,38,39)/t18-,19-,20-,21-/m0/s1
InChIKey
ZTPIUSAWDAZZHJ-TUFLPTIASA-N
Compound name
tert-butyl N-[(2R)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-sulfamoylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.28326 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.29054 232.3
[M+Na]+ 620.27248 226.3
[M-H]- 596.27598 233.3
[M+NH4]+ 615.31708 221.4
[M+K]+ 636.24642 228.4
[M+H-H2O]+ 580.28052 225.1
[M+HCOO]- 642.28146 212.3
[M+CH3COO]- 656.29711 261.6
[M+Na-2H]- 618.25793 230.1
[M]+ 597.28271 232.1
[M]- 597.28381 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.