CID 9547464

(5z,7e,23e)-(3s)-9,10-seco-5,7,10(19),23-ergostatetraene-3,25-diol

Structural Information

Molecular Formula
C28H44O2
SMILES
C[C@H](C/C=C(\C)/C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h11-13,20,24-26,29-30H,1,7-10,14-18H2,2-6H3/b21-11+,22-12+,23-13-/t20-,24+,25-,26+,28-/m1/s1
InChIKey
UNPFTNGHRDOFRK-WXAODRMOSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-6-hydroxy-5,6-dimethylhept-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.33414 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.34142 209.3
[M+Na]+ 435.32336 208.9
[M-H]- 411.32686 210.8
[M+NH4]+ 430.36796 223.1
[M+K]+ 451.29730 201.5
[M+H-H2O]+ 395.33140 204.2
[M+HCOO]- 457.33234 213.6
[M+CH3COO]- 471.34799 224.5
[M+Na-2H]- 433.30881 200.3
[M]+ 412.33359 198.9
[M]- 412.33469 198.9
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.