CID 163138081

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

Structural Information

Molecular Formula
C38H52O7S
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(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/CO
InChI
InChI=1S/C38H52O7S/c1-27(16-12-18-29(3)35(41)38(9)24-32(40)23-37(38,7)8)14-10-11-15-28(2)17-13-19-31(26-39)20-21-34-30(4)22-33(25-36(34,5)6)45-46(42,43)44/h10-19,32-33,39-40H,22-26H2,1-9H3,(H,42,43,44)/b11-10+,16-12+,17-13+,27-14+,28-15+,29-18+,31-19-/t32-,33+,38-/m0/s1
InChIKey
ISUWWMWGOAXMCS-VMPJPWPLSA-N
Compound name
[(1R)-4-[(3Z,5E,7E,9E,11E,13E,15E)-3-(hydroxymethyl)-17-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-7,12,16-trimethyl-17-oxoheptadeca-3,5,7,9,11,13,15-heptaen-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

652.3434 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35068 259.6
[M+Na]+ 675.33262 262.8
[M-H]- 651.33612 258.3
[M+NH4]+ 670.37722 265.3
[M+K]+ 691.30656 252.9
[M+H-H2O]+ 635.34066 252.9
[M+HCOO]- 697.34160 265.3
[M+CH3COO]- 711.35725 259.1
[M+Na-2H]- 673.31807 248.5
[M]+ 652.34285 256.0
[M]- 652.34395 256.0
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.