PubChemLite - (5z,7e)-(1s,3r)-21-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol (C26H42O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2CCCCC(C)(C)O

InChI

InChI=1S/C26H42O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,5-9,12-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

InChIKey

AUXHOSNBFNGFED-BQXVGYHGSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-(5-hydroxy-5-methylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	403.32068	205.8
[M+Na]+	425.30262	206.8
[M-H]-	401.30612	206.6
[M+NH4]+	420.34722	219.7
[M+K]+	441.27656	199.2
[M+H-H2O]+	385.31066	200.9
[M+HCOO]-	447.31160	211.2
[M+CH3COO]-	461.32725	219.5
[M+Na-2H]-	423.28807	199.4
[M]+	402.31285	196.9
[M]-	402.31395	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.32068

205.8

[M+Na]+

425.30262

206.8

[M-H]-

401.30612

206.6

[M+NH4]+

420.34722

219.7

[M+K]+

441.27656

199.2

[M+H-H2O]+

385.31066

200.9

[M+HCOO]-

447.31160

211.2

[M+CH3COO]-

461.32725

219.5

[M+Na-2H]-

423.28807

199.4

[M]+

402.31285

196.9

[M]-

402.31395

196.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5z,7e)-(1s,3r)-21-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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