CID 102276213

[(1r)-4-[(3z,5e,7e,9e,11e,13e,15e,17e)-3-(hydroxymethyl)-7,12,16-trimethyl-19-oxo-19-[(1r)-1,2,2-trimethyl-4-oxocyclopentyl]nonadeca-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
C40H52O7S
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)CC2(C)C)C)/C)/CO
InChI
InChI=1S/C40H52O7S/c1-29(16-12-17-31(3)20-23-37(43)40(9)26-34(42)25-39(40,7)8)14-10-11-15-30(2)18-13-19-33(28-41)21-22-36-32(4)24-35(27-38(36,5)6)47-48(44,45)46/h10-20,23,35,41H,24-28H2,1-9H3,(H,44,45,46)/b11-10+,16-12+,18-13+,23-20+,29-14+,30-15+,31-17+,33-19-/t35-,40+/m1/s1
InChIKey
RNPCWVLTIYPRFV-WOPQSPDHSA-N
Compound name
[(1R)-4-[(3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-19-oxo-19-[(1R)-1,2,2-trimethyl-4-oxocyclopentyl]nonadeca-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

676.3434 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.35068 264.1
[M+Na]+ 699.33262 267.5
[M-H]- 675.33612 263.8
[M+NH4]+ 694.37722 276.3
[M+K]+ 715.30656 256.7
[M+H-H2O]+ 659.34066 257.0
[M+HCOO]- 721.34160 275.7
[M+CH3COO]- 735.35725 264.0
[M+Na-2H]- 697.31807 252.7
[M]+ 676.34285 261.4
[M]- 676.34395 261.4
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.