PubChemLite - 7-dehydrocholesterol (C27H44O)

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)O)C)C

InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

InChIKey

UCTLRSWJYQTBFZ-DDPQNLDTSA-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-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	204.1
[M+Na]+	407.32842	206.2
[M-H]-	383.33192	206.0
[M+NH4]+	402.37302	223.8
[M+K]+	423.30236	199.5
[M+H-H2O]+	367.33646	197.2
[M+HCOO]-	429.33740	209.9
[M+CH3COO]-	443.35305	224.9
[M+Na-2H]-	405.31387	199.0
[M]+	384.33865	198.4
[M]-	384.33975	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.1

[M+Na]+

407.32842

206.2

[M-H]-

383.33192

206.0

[M+NH4]+

402.37302

223.8

[M+K]+

423.30236

199.5

[M+H-H2O]+

367.33646

197.2

[M+HCOO]-

429.33740

209.9

[M+CH3COO]-

443.35305

224.9

[M+Na-2H]-

405.31387

199.0

[M]+

384.33865

198.4

[M]-

384.33975

198.4

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

7-dehydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe