CID 5276453

Schembl11989296

Structural Information

Molecular Formula
C31H38N4O7S
SMILES
CCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C31H38N4O7S/c1-2-18-35(43(40,41)25-16-10-5-11-17-25)21-28(36)26(19-23-12-6-3-7-13-23)33-30(38)27(20-29(32)37)34-31(39)42-22-24-14-8-4-9-15-24/h3-17,26-28,36H,2,18-22H2,1H3,(H2,32,37)(H,33,38)(H,34,39)/t26-,27-,28+/m0/s1
InChIKey
ZGNZZWVAJYLFMX-HZFUHODCSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[benzenesulfonyl(propyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

610.2461 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.25338 240.3
[M+Na]+ 633.23532 234.5
[M-H]- 609.23882 245.8
[M+NH4]+ 628.27992 238.6
[M+K]+ 649.20926 233.8
[M+H-H2O]+ 593.24336 228.7
[M+HCOO]- 655.24430 251.9
[M+CH3COO]- 669.25995 266.9
[M+Na-2H]- 631.22077 238.4
[M]+ 610.24555 241.9
[M]- 610.24665 241.9
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.