CID 171121182

Strophasterol e

Structural Information

Molecular Formula
C28H44O5
SMILES
C[C@@H]1[C@H](CC[C@H]1[C@]2(CCC3=C(C2=O)[C@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C)[C@@H]([C@H](C)C(C)C)O
InChI
InChI=1S/C28H44O5/c1-14(2)15(3)22(30)18-7-8-19(16(18)4)26(5)11-10-20-21(24(26)32)23(31)25-28(33-25)13-17(29)9-12-27(20,28)6/h14-19,22-23,25,29-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,22-,23-,25+,26-,27-,28+/m1/s1
InChIKey
CGJNJDOMWLRKDW-RPFBKPFJSA-N
Compound name
(1R,3S,4R,7R,11R,14S)-4,14-dihydroxy-7-[(1R,2S,3S)-3-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-2-methylcyclopentyl]-7,11-dimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadec-5(10)-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.31888 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.326156 205.1
[M+Na]+ 483.308098 209.3
[M-H]- 459.311604 209.7
[M+NH4]+ 478.352703 216.0
[M+K]+ 499.282038 207.0
[M+H-H2O]+ 443.316140 202.5
[M+HCOO]- 505.317081 204.2
[M+CH3COO]- 519.332731 236.4
[M+Na-2H]- 481.293546 199.9
[M]+ 460.31833142 204.7
[M]- 460.31942858 204.7
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.