PubChemLite - Theonellasterol b (C30H46O)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC=C2[C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4=C)O)C)C)C(C)C

InChI

InChI=1S/C30H46O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,14-15,19-20,22,24-25,28,31H,5,8-10,12-13,16-18H2,1-4,6-7H3/t20-,22+,24-,25+,28+,29-,30+/m1/s1

InChIKey

GCDLGQKWZFXBSJ-RWSIXSPXSA-N

Compound name

(3S,5R,10S,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-1,2,3,5,6,12,16,17-octahydrocyclopenta[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]+	423.36214	213.3
[M+Na]+	445.34408	215.8
[M-H]-	421.34758	215.3
[M+NH4]+	440.38868	231.5
[M+K]+	461.31802	208.5
[M+H-H2O]+	405.35212	206.7
[M+HCOO]-	467.35306	218.6
[M+CH3COO]-	481.36871	234.6
[M+Na-2H]-	443.32953	206.1
[M]+	422.35431	209.1
[M]-	422.35541	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.36214

213.3

[M+Na]+

445.34408

215.8

[M-H]-

421.34758

215.3

[M+NH4]+

440.38868

231.5

[M+K]+

461.31802

208.5

[M+H-H2O]+

405.35212

206.7

[M+HCOO]-

467.35306

218.6

[M+CH3COO]-

481.36871

234.6

[M+Na-2H]-

443.32953

206.1

[M]+

422.35431

209.1

[M]-

422.35541

209.1

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

Theonellasterol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe