CID 5277584

Acyclic inhibitor 32

Structural Information

Molecular Formula
C31H42N2O8S
SMILES
CC(C)CN(C[C@H]([C@H](CCCCC=C)NC(=O)C1=C(C(=CC=C1)O)OCCC=C)O)S(=O)(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C31H42N2O8S/c1-5-7-9-10-13-25(32-31(36)24-12-11-14-26(34)30(24)39-17-8-6-2)27(35)20-33(19-22(3)4)42(37,38)23-15-16-28-29(18-23)41-21-40-28/h5-6,11-12,14-16,18,22,25,27,34-35H,1-2,7-10,13,17,19-21H2,3-4H3,(H,32,36)/t25-,27+/m0/s1
InChIKey
PKFVXTQKCHTVBB-AHKZPQOWSA-N
Compound name
N-[(2R,3S)-1-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-2-hydroxynon-8-en-3-yl]-2-but-3-enoxy-3-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2662 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.27348 248.3
[M+Na]+ 625.25542 246.1
[M-H]- 601.25892 253.1
[M+NH4]+ 620.30002 248.8
[M+K]+ 641.22936 245.7
[M+H-H2O]+ 585.26346 240.1
[M+HCOO]- 647.26440 255.4
[M+CH3COO]- 661.28005 263.3
[M+Na-2H]- 623.24087 244.0
[M]+ 602.26565 256.7
[M]- 602.26675 256.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.