CID 163127069

[(1r)-4-[(3z,5e,7e,9e,11e,13e,15e,17e)-19-[(1r,2r,4s)-4-hydroxy-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-3-(hydroxymethyl)-7,12,16-trimethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulfate

Structural Information

Molecular Formula
C40H54O8S
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)CO)O)C)/C)/CO
InChI
InChI=1S/C40H54O8S/c1-29(15-11-16-31(3)19-22-37(44)40(8)25-34(43)24-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-35(26-38(36,5)6)48-49(45,46)47/h9-19,22,34-35,41-43H,23-28H2,1-8H3,(H,45,46,47)/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,35+,39-,40-/m0/s1
InChIKey
DSGSGIIMJDPFGB-QMWXEKJBSA-N
Compound name
[(1R)-4-[(3Z,5E,7E,9E,11E,13E,15E,17E)-19-[(1R,2R,4S)-4-hydroxy-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-3-(hydroxymethyl)-7,12,16-trimethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.35394 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.36122 269.9
[M+Na]+ 717.34316 271.8
[M-H]- 693.34666 263.9
[M+NH4]+ 712.38776 269.6
[M+K]+ 733.31710 261.5
[M+H-H2O]+ 677.35120 263.4
[M+HCOO]- 739.35214 269.2
[M+CH3COO]- 753.36779 263.2
[M+Na-2H]- 715.32861 258.3
[M]+ 694.35339 261.3
[M]- 694.35449 261.3
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.