CID 9547460

(5z,7e,22e,24e,26e)-(1s,3r)-26a,26b-dihomo-27-nor-9,10-seco-5,7,10(19),22,24,26(26a)-cholestahexaene-1,3,26b-triol

Structural Information

Molecular Formula
C28H40O3
SMILES
C[C@H](/C=C/C=C/C=C/CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C28H40O3/c1-20(10-7-5-4-6-8-17-29)25-14-15-26-22(11-9-16-28(25,26)3)12-13-23-18-24(30)19-27(31)21(23)2/h4-8,10,12-13,20,24-27,29-31H,2,9,11,14-19H2,1,3H3/b5-4+,8-6+,10-7+,22-12+,23-13-/t20-,24-,25-,26+,27+,28-/m1/s1
InChIKey
DHSBJCJEENJGKO-QDVNLBANSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E,7E)-9-hydroxynona-3,5,7-trien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.29776 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 211.7
[M+Na]+ 447.28698 212.2
[M-H]- 423.29048 212.0
[M+NH4]+ 442.33158 224.4
[M+K]+ 463.26092 202.3
[M+H-H2O]+ 407.29502 206.0
[M+HCOO]- 469.29596 217.5
[M+CH3COO]- 483.31161 222.0
[M+Na-2H]- 445.27243 201.8
[M]+ 424.29721 200.8
[M]- 424.29831 200.8
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.