CID 501819

1nap-so2-asn-(2s,3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C33H41N5O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NS(=O)(=O)C3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C33H41N5O7S/c1-33(2,3)36-31(42)26-16-10-18-38(26)32(43)29(40)24(19-21-11-5-4-6-12-21)35-30(41)25(20-28(34)39)37-46(44,45)27-17-9-14-22-13-7-8-15-23(22)27/h4-9,11-15,17,24-26,29,37,40H,10,16,18-20H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)/t24-,25-,26-,29-/m0/s1
InChIKey
FXRPTJATRBHWDC-VZTVMPNDSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(naphthalen-1-ylsulfonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.27264 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.27992 242.0
[M+Na]+ 674.26186 235.9
[M-H]- 650.26536 246.4
[M+NH4]+ 669.30646 240.0
[M+K]+ 690.23580 236.1
[M+H-H2O]+ 634.26990 233.9
[M+HCOO]- 696.27084 246.9
[M+CH3COO]- 710.28649 273.9
[M+Na-2H]- 672.24731 241.1
[M]+ 651.27209 240.5
[M]- 651.27319 240.5
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.