PubChemLite - 5-dehydroepisterol (C28H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(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/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1

InChIKey

ZEPNVCGPJXYABB-LOIOQLKMSA-N

Compound name

(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-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]+	397.34648	205.7
[M+Na]+	419.32842	213.4
[M+NH4]+	414.37302	217.3
[M+K]+	435.30236	203.5
[M-H]-	395.33192	208.0
[M+Na-2H]-	417.31387	206.3
[M]+	396.33865	207.7
[M]-	396.33975	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.34648

205.7

[M+Na]+

419.32842

213.4

[M+NH4]+

414.37302

217.3

[M+K]+

435.30236

203.5

[M-H]-

395.33192

208.0

[M+Na-2H]-

417.31387

206.3

[M]+

396.33865

207.7

[M]-

396.33975

207.7

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

5-dehydroepisterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe