CID 163124655

(1r,2r)-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-dimethyl-4-oxocyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C40H50O9S
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(CC(=O)C[C@@]2(C)C(=O)O)C)/C)/CO
InChI
InChI=1S/C40H50O9S/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/h9-19,22,34,41H,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-/t34-,39+,40+/m1/s1
InChIKey
CUWCDZGFISCKLX-FAWBBLHCSA-N
Compound name
(1R,2R)-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-dimethyl-4-oxocyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.31757 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.32485 271.2
[M+Na]+ 729.30679 280.0
[M-H]- 705.31029 275.3
[M+NH4]+ 724.35139 282.2
[M+K]+ 745.28073 278.6
[M+H-H2O]+ 689.31483 262.6
[M+HCOO]- 751.31577 277.7
[M+CH3COO]- 765.33142 266.3
[M+Na-2H]- 727.29224 259.4
[M]+ 706.31702 270.8
[M]- 706.31812 270.8
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.