PubChemLite - Refchem:1092745 (C30H46O)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C

InChI

InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1

InChIKey

FWBYBHVDDGVPDF-BHMAJAPKSA-N

Compound name

(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

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	205.8
[M+Na]+	445.34408	211.7
[M-H]-	421.34758	209.8
[M+NH4]+	440.38868	231.0
[M+K]+	461.31802	203.4
[M+H-H2O]+	405.35212	196.8
[M+HCOO]-	467.35306	208.4
[M+CH3COO]-	481.36871	212.4
[M+Na-2H]-	443.32953	202.4
[M]+	422.35431	198.5
[M]-	422.35541	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.36214

205.8

[M+Na]+

445.34408

211.7

[M-H]-

421.34758

209.8

[M+NH4]+

440.38868

231.0

[M+K]+

461.31802

203.4

[M+H-H2O]+

405.35212

196.8

[M+HCOO]-

467.35306

208.4

[M+CH3COO]-

481.36871

212.4

[M+Na-2H]-

443.32953

202.4

[M]+

422.35431

198.5

[M]-

422.35541

198.5

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

Refchem:1092745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe