CID 9547232

(5z,7e,22e)-(3s)-9,10-seco-1(10),5,7,22-ergostatetraen-3-ol

Structural Information

Molecular Formula
C28H44O
SMILES
CC\1=CC[C@@H](C/C1=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-13,19-20,22,25-27,29H,7-8,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey
FCMWDJYLKCTYIU-RKHKHRCZSA-N
Compound name
(1S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohex-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.3392 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.34648 207.2
[M+Na]+ 419.32842 207.4
[M-H]- 395.33192 210.4
[M+NH4]+ 414.37302 222.4
[M+K]+ 435.30236 200.4
[M+H-H2O]+ 379.33646 200.9
[M+HCOO]- 441.33740 214.7
[M+CH3COO]- 455.35305 225.5
[M+Na-2H]- 417.31387 196.7
[M]+ 396.33865 199.0
[M]- 396.33975 199.0
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.