CID 102075843

[(1r)-4-[(3z,5e,7e,9e,11e,13e,15e,17e)-3-(hydroxymethyl)-19-[(1r,2r)-2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-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
C40H52O8S
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)CO)C)/C)/CO
InChI
InChI=1S/C40H52O8S/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/h9-19,22,35,41-42H,23-28H2,1-8H3,(H,45,46,47)/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t35-,39+,40+/m1/s1
InChIKey
POVGTPNNFOCBMX-GKQBOKSFSA-N
Compound name
[(1R)-4-[(3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-19-[(1R,2R)-2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-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

692.3383 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.34558 268.0
[M+Na]+ 715.32752 270.6
[M-H]- 691.33102 267.9
[M+NH4]+ 710.37212 274.9
[M+K]+ 731.30146 260.2
[M+H-H2O]+ 675.33556 261.3
[M+HCOO]- 737.33650 274.3
[M+CH3COO]- 751.35215 264.3
[M+Na-2H]- 713.31297 256.8
[M]+ 692.33775 265.3
[M]- 692.33885 265.3
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.