PubChemLite - (5z,7e)-(1s)-9,10-seco-5,7,10(19)-cholestatrien-1-ol (C27H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCC[C@@H](C3=C)O)C

InChI

InChI=1S/C27H44O/c1-19(2)9-6-10-20(3)24-16-17-25-23(12-8-18-27(24,25)5)15-14-22-11-7-13-26(28)21(22)4/h14-15,19-20,24-26,28H,4,6-13,16-18H2,1-3,5H3/b22-14-,23-15+/t20-,24-,25+,26+,27-/m1/s1

InChIKey

QQBZCLIYDXEZBI-PWMYWQCASA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol

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]+	385.34648	204.6
[M+Na]+	407.32842	204.4
[M-H]-	383.33192	207.4
[M+NH4]+	402.37302	220.2
[M+K]+	423.30236	197.1
[M+H-H2O]+	367.33646	198.2
[M+HCOO]-	429.33740	211.9
[M+CH3COO]-	443.35305	222.7
[M+Na-2H]-	405.31387	194.7
[M]+	384.33865	195.2
[M]-	384.33975	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.6

[M+Na]+

407.32842

204.4

[M-H]-

383.33192

207.4

[M+NH4]+

402.37302

220.2

[M+K]+

423.30236

197.1

[M+H-H2O]+

367.33646

198.2

[M+HCOO]-

429.33740

211.9

[M+CH3COO]-

443.35305

222.7

[M+Na-2H]-

405.31387

194.7

[M]+

384.33865

195.2

[M]-

384.33975

195.2

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

(5z,7e)-(1s)-9,10-seco-5,7,10(19)-cholestatrien-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe