CID 52931401

Theonellasterol g

Structural Information

Molecular Formula
C30H50O4
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1C[C@@H]([C@@]2([C@@]1(C[C@@H](C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4=C)O)C)O)C)O)O)C(C)C
InChI
InChI=1S/C30H50O4/c1-8-20(17(2)3)10-9-18(4)23-15-26(33)30(34)22-12-11-21-19(5)24(31)13-14-28(21,6)27(22)25(32)16-29(23,30)7/h17-18,20-21,23-26,31-34H,5,8-16H2,1-4,6-7H3/t18-,20+,21+,23-,24+,25+,26+,28+,29-,30+/m1/s1
InChIKey
JHWFNPQAVWUMPC-OQRWVIDESA-N
Compound name
(3S,5R,10S,11S,13R,14S,15S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.3709 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 221.3
[M+Na]+ 497.36012 223.2
[M-H]- 473.36362 219.0
[M+NH4]+ 492.40472 237.6
[M+K]+ 513.33406 217.0
[M+H-H2O]+ 457.36816 217.9
[M+HCOO]- 519.36910 219.3
[M+CH3COO]- 533.38475 237.9
[M+Na-2H]- 495.34557 213.1
[M]+ 474.37035 215.3
[M]- 474.37145 215.3
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

No patent data available for this compound.