CID 11112737

5a,8a-epidioxyergosta-6,9(11),22-trien-3

Structural Information

Molecular Formula
C28H42O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
InChI
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1
InChIKey
FWPYIYVSYQRISA-LEOBWYFPSA-N
Compound name
(1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

426.3134 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 203.4
[M+Na]+ 449.30262 204.6
[M-H]- 425.30612 203.3
[M+NH4]+ 444.34722 224.0
[M+K]+ 465.27656 200.8
[M+H-H2O]+ 409.31066 193.9
[M+HCOO]- 471.31160 199.8
[M+CH3COO]- 485.32725 208.0
[M+Na-2H]- 447.28807 204.0
[M]+ 426.31285 202.4
[M]- 426.31395 202.4
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

patents stripe