CID 5277576

Acyclic inhibitor 19

Structural Information

Molecular Formula
C30H42N2O7S
SMILES
CC(C)CN(C[C@H]([C@H](CCCCC=C)NC(=O)C1=C(C(=CC=C1)O)OCC=C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C30H42N2O7S/c1-6-8-9-10-13-26(31-30(35)25-12-11-14-27(33)29(25)39-19-7-2)28(34)21-32(20-22(3)4)40(36,37)24-17-15-23(38-5)16-18-24/h6-7,11-12,14-18,22,26,28,33-34H,1-2,8-10,13,19-21H2,3-5H3,(H,31,35)/t26-,28+/m0/s1
InChIKey
DYNLMGDLTIKXHD-XTEPFMGCSA-N
Compound name
3-hydroxy-N-[(2R,3S)-2-hydroxy-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]non-8-en-3-yl]-2-prop-2-enoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.2713 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.27858 238.7
[M+Na]+ 597.26052 236.8
[M-H]- 573.26402 241.3
[M+NH4]+ 592.30512 240.3
[M+K]+ 613.23446 233.6
[M+H-H2O]+ 557.26856 228.6
[M+HCOO]- 619.26950 248.3
[M+CH3COO]- 633.28515 259.0
[M+Na-2H]- 595.24597 232.7
[M]+ 574.27075 245.9
[M]- 574.27185 245.9
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.