CID 44254701

29-demethylgeodisterol-o-sulfite

Structural Information

Molecular Formula
C27H40O6S
SMILES
CC(C)C(=C)CC[C@@](C)([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OS(=O)(=O)O)C)O)O
InChI
InChI=1S/C27H40O6S/c1-16(2)17(3)10-13-27(5,29)25-24(28)15-23-22-8-6-18-14-19(33-34(30,31)32)7-9-20(18)21(22)11-12-26(23,25)4/h7,9,14,16,21-25,28-29H,3,6,8,10-13,15H2,1-2,4-5H3,(H,30,31,32)/t21-,22-,23+,24+,25+,26+,27+/m1/s1
InChIKey
JOGWUZSAGSFJKC-KZPPUNKBSA-N
Compound name
[(8S,9S,13S,14S,16S,17R)-16-hydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.25455 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.26183 216.7
[M+Na]+ 515.24377 218.1
[M-H]- 491.24727 215.7
[M+NH4]+ 510.28837 228.8
[M+K]+ 531.21771 214.2
[M+H-H2O]+ 475.25181 213.6
[M+HCOO]- 537.25275 214.4
[M+CH3COO]- 551.26840 235.2
[M+Na-2H]- 513.22922 216.0
[M]+ 492.25400 217.2
[M]- 492.25510 217.2
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.