CID 6475376

(z)-pentacos-8-en-4-ynoic acid (1r,3s,7r)-7-hydroxy-8-(2-hydroxysulfanyl-ethylcarbamoyl)-1,7-dimethyl-3-(2-oxo-propyl)-octyl ester

Structural Information

Molecular Formula
C41H73NO8S
SMILES
CCCCCCCCCCCCCCCC/C=C\CCC#CCCC(=O)O[C@H](C)C[C@H](CCC[C@](C)(CC(=O)NCCS(=O)(=O)O)O)CC(=O)C
InChI
InChI=1S/C41H73NO8S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-40(45)50-37(3)34-38(33-36(2)43)28-27-30-41(4,46)35-39(44)42-31-32-51(47,48)49/h20-21,37-38,46H,5-19,22-23,26-35H2,1-4H3,(H,42,44)(H,47,48,49)/b21-20-/t37-,38-,41-/m1/s1
InChIKey
CMSJSKNIYMABOB-LIYMKSMNSA-N
Compound name
2-[[(3R,7S,9R)-3-hydroxy-3-methyl-7-(2-oxopropyl)-9-[(Z)-pentacos-8-en-4-ynoyl]oxydecanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.5057 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.51298 284.2
[M+Na]+ 762.49492 286.7
[M-H]- 738.49842 280.0
[M+NH4]+ 757.53952 290.6
[M+K]+ 778.46886 291.9
[M+H-H2O]+ 722.50296 279.8
[M+HCOO]- 784.50390 279.9
[M+CH3COO]- 798.51955 279.3
[M+Na-2H]- 760.48037 268.2
[M]+ 739.50515 285.2
[M]- 739.50625 285.2
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.