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]+ 461.32616 205.1
[M+Na]+ 483.30810 209.3
[M-H]- 459.31160 209.7
[M+NH4]+ 478.35270 216.0
[M+K]+ 499.28204 207.0
[M+H-H2O]+ 443.31614 202.5
[M+HCOO]- 505.31708 204.2
[M+CH3COO]- 519.33273 236.4
[M+Na-2H]- 481.29355 199.9
[M]+ 460.31833 204.7
[M]- 460.31943 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.