CID 171118700

(22e,24r)-6alpha-methoxy-7alpha,15beta-dihydroxyergosta-4,8(14),22-triene-3-one

Structural Information

Molecular Formula
C29H44O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C[C@H](C2=C3[C@H](CC[C@]12C)[C@]4(CCC(=O)C=C4[C@H]([C@H]3O)OC)C)O
InChI
InChI=1S/C29H44O4/c1-16(2)17(3)8-9-18(4)21-15-23(31)25-24-20(11-13-29(21,25)6)28(5)12-10-19(30)14-22(28)27(33-7)26(24)32/h8-9,14,16-18,20-21,23,26-27,31-32H,10-13,15H2,1-7H3/b9-8+/t17-,18+,20-,21+,23+,26-,27+,28+,29+/m0/s1
InChIKey
GGRLGVSMJUADMI-RDLMCVQJSA-N
Compound name
(6R,7S,9R,10R,13R,15R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,15-dihydroxy-6-methoxy-10,13-dimethyl-1,2,6,7,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.32397 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 215.6
[M+Na]+ 479.31319 218.7
[M-H]- 455.31669 216.6
[M+NH4]+ 474.35779 232.0
[M+K]+ 495.28713 213.1
[M+H-H2O]+ 439.32123 210.8
[M+HCOO]- 501.32217 218.7
[M+CH3COO]- 515.33782 237.8
[M+Na-2H]- 477.29864 208.0
[M]+ 456.32342 212.7
[M]- 456.32452 212.7
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.