CID 509654

N-[(1s,2r)-3-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-5-nitro-benzamide

Structural Information

Molecular Formula
C31H35N5O7S2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)C)O
InChI
InChI=1S/C31H35N5O7S2/c1-19(2)17-35(45(42,43)24-12-13-26-29(16-24)44-31(34-26)32-21(4)37)18-28(38)27(14-22-8-6-5-7-9-22)33-30(39)25-15-23(36(40)41)11-10-20(25)3/h5-13,15-16,19,27-28,38H,14,17-18H2,1-4H3,(H,33,39)(H,32,34,37)/t27-,28+/m0/s1
InChIKey
QVLMRFDIPQFDRH-WUFINQPMSA-N
Compound name
N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.1978 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.20508 244.3
[M+Na]+ 676.18702 240.6
[M-H]- 652.19052 250.9
[M+NH4]+ 671.23162 242.8
[M+K]+ 692.16096 233.9
[M+H-H2O]+ 636.19506 238.9
[M+HCOO]- 698.19600 251.4
[M+CH3COO]- 712.21165 265.3
[M+Na-2H]- 674.17247 248.0
[M]+ 653.19725 247.3
[M]- 653.19835 247.3
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.