CID 3013341

Schembl830384

Structural Information

Molecular Formula
C33H41N5O6S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(N4)NC(=O)C)O
InChI
InChI=1S/C33H41N5O6S/c1-21(2)18-38(45(42,43)26-14-15-27-28(17-26)37-33(36-27)34-24(5)39)19-30(40)29(16-25-12-7-6-8-13-25)35-31(41)20-44-32-22(3)10-9-11-23(32)4/h6-15,17,21,29-30,40H,16,18-20H2,1-5H3,(H,35,41)(H2,34,36,37,39)/t29-,30+/m0/s1
InChIKey
SGRKOIJBCQZKBJ-XZWHSSHBSA-N
Compound name
N-[(2S,3R)-4-[(2-acetamido-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

635.2778 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.28508 248.0
[M+Na]+ 658.26702 246.9
[M-H]- 634.27052 253.9
[M+NH4]+ 653.31162 246.9
[M+K]+ 674.24096 244.6
[M+H-H2O]+ 618.27506 238.0
[M+HCOO]- 680.27600 257.1
[M+CH3COO]- 694.29165 271.5
[M+Na-2H]- 656.25247 245.9
[M]+ 635.27725 254.2
[M]- 635.27835 254.2
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.