CID 11070877

Zoanthusterone

Structural Information

Molecular Formula
C27H44O7
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)C)O)O)O
InChI
InChI=1S/C27H44O7/c1-14(2)6-7-21(30)26(5,33)20-9-11-27(34)16-12-18(28)17-13-19(29)22(31)23(32)25(17,4)15(16)8-10-24(20,27)3/h12,14-15,17,19-23,29-34H,6-11,13H2,1-5H3/t15-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
InChIKey
IWDRHBXSOJSTLO-QEKQCLLNSA-N
Compound name
(1S,2R,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

480.30872 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 217.5
[M+Na]+ 503.29794 219.8
[M-H]- 479.30144 213.2
[M+NH4]+ 498.34254 232.0
[M+K]+ 519.27188 215.8
[M+H-H2O]+ 463.30598 216.1
[M+HCOO]- 525.30692 213.4
[M+CH3COO]- 539.32257 232.3
[M+Na-2H]- 501.28339 214.7
[M]+ 480.30817 212.5
[M]- 480.30927 212.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe