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]+ 475.378176 221.3
[M+Na]+ 497.360118 223.2
[M-H]- 473.363624 219.0
[M+NH4]+ 492.404723 237.6
[M+K]+ 513.334058 217.0
[M+H-H2O]+ 457.368160 217.9
[M+HCOO]- 519.369101 219.3
[M+CH3COO]- 533.384751 237.9
[M+Na-2H]- 495.345566 213.1
[M]+ 474.37035142 215.3
[M]- 474.37144858 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.