CID 171118701

(22e,24r)-7alpha-methoxy-5alpha,6alpha-epoxyergosta-8(14),22-diene-3beta,15beta-diol

Structural Information

Molecular Formula
C29H46O4
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(CC[C@@H](C[C@]45[C@H]([C@H]3OC)O5)O)C)O
InChI
InChI=1S/C29H46O4/c1-16(2)17(3)8-9-18(4)21-14-22(31)24-23-20(11-12-27(21,24)5)28(6)13-10-19(30)15-29(28)26(33-29)25(23)32-7/h8-9,16-22,25-26,30-31H,10-15H2,1-7H3/b9-8+/t17-,18+,19-,20-,21+,22+,25-,26-,27+,28+,29-/m0/s1
InChIKey
RINGWHDHAOOLJG-KQVGRPCUSA-N
Compound name
(1S,2R,5S,7R,9S,10S,13R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-ene-5,13-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.3396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 210.7
[M+Na]+ 481.32882 215.1
[M-H]- 457.33232 213.8
[M+NH4]+ 476.37342 223.2
[M+K]+ 497.30276 211.6
[M+H-H2O]+ 441.33686 206.9
[M+HCOO]- 503.33780 210.0
[M+CH3COO]- 517.35345 238.2
[M+Na-2H]- 479.31427 206.1
[M]+ 458.33905 212.2
[M]- 458.34015 212.2
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.