CID 163171927

(1r,2r,4r)-4-hydroxy-2-[(2e,4e,6e,8e,10e,12e,14e,16z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4r)-2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethylcyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C40H52O9S
SMILES
CC1=C(C(C[C@@H](C1)OS(=O)(=O)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](C[C@@]2(C)C(=O)O)O)C)/C)/CO
InChI
InChI=1S/C40H52O9S/c1-28(15-11-16-30(3)19-22-36(43)39(7)24-33(42)25-40(39,8)37(44)45)13-9-10-14-29(2)17-12-18-32(27-41)20-21-35-31(4)23-34(26-38(35,5)6)49-50(46,47)48/h9-19,22,33-34,41-42H,23-27H2,1-8H3,(H,44,45)(H,46,47,48)/b10-9+,15-11+,17-12+,22-19+,28-13+,29-14+,30-16+,32-18-/t33-,34-,39+,40+/m1/s1
InChIKey
VSAXSJHZULVGMG-IMVDZERRSA-N
Compound name
(1R,2R,4R)-4-hydroxy-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-4,8,13-trimethyl-19-[(4R)-2,6,6-trimethyl-4-sulfooxycyclohexen-1-yl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.3332 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.34048 267.9
[M+Na]+ 731.32242 275.3
[M-H]- 707.32592 271.0
[M+NH4]+ 726.36702 276.6
[M+K]+ 747.29636 274.4
[M+H-H2O]+ 691.33046 264.8
[M+HCOO]- 753.33140 272.4
[M+CH3COO]- 767.34705 265.3
[M+Na-2H]- 729.30787 259.1
[M]+ 708.33265 266.6
[M]- 708.33375 266.6
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.