PubChemLite - 7-dehydrocholesterol benzoate (C34H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C

InChI

InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1

InChIKey

IHOQNBAZWVTKFK-BVBBTSNESA-N

Compound name

[(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

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]+	489.37270	230.8
[M+Na]+	511.35464	231.0
[M-H]-	487.35814	236.1
[M+NH4]+	506.39924	245.7
[M+K]+	527.32858	224.2
[M+H-H2O]+	471.36268	220.7
[M+HCOO]-	533.36362	236.1
[M+CH3COO]-	547.37927	244.8
[M+Na-2H]-	509.34009	223.2
[M]+	488.36487	226.3
[M]-	488.36597	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.37270

230.8

[M+Na]+

511.35464

231.0

[M-H]-

487.35814

236.1

[M+NH4]+

506.39924

245.7

[M+K]+

527.32858

224.2

[M+H-H2O]+

471.36268

220.7

[M+HCOO]-

533.36362

236.1

[M+CH3COO]-

547.37927

244.8

[M+Na-2H]-

509.34009

223.2

[M]+

488.36487

226.3

[M]-

488.36597

226.3

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

7-dehydrocholesterol benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe