CID 5277580

Acyclic inhibitor 20

Structural Information

Molecular Formula
C31H44N2O7S
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=CC=C(C=C2)OC
InChI
InChI=1S/C31H44N2O7S/c1-6-8-10-11-14-27(32-31(36)26-13-12-15-28(34)30(26)40-20-9-7-2)29(35)22-33(21-23(3)4)41(37,38)25-18-16-24(39-5)17-19-25/h6-7,12-13,15-19,23,27,29,34-35H,1-2,8-11,14,20-22H2,3-5H3,(H,32,36)/t27-,29+/m0/s1
InChIKey
JNRAGFTUEPPSIB-LMSSTIIKSA-N
Compound name
2-but-3-enoxy-3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2869 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.29418 242.8
[M+Na]+ 611.27612 240.4
[M-H]- 587.27962 245.1
[M+NH4]+ 606.32072 243.8
[M+K]+ 627.25006 237.1
[M+H-H2O]+ 571.28416 232.5
[M+HCOO]- 633.28510 252.1
[M+CH3COO]- 647.30075 261.8
[M+Na-2H]- 609.26157 236.3
[M]+ 588.28635 250.3
[M]- 588.28745 250.3
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.