PubChemLite - Chebi:70335 (C28H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C

InChI

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1

InChIKey

GUERPVMWCQXYEU-IHEPTZRRSA-N

Compound name

(3S,5R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-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]+	445.33125	212.2
[M+Na]+	467.31319	215.5
[M-H]-	443.31669	211.6
[M+NH4]+	462.35779	231.9
[M+K]+	483.28713	209.5
[M+H-H2O]+	427.32123	208.4
[M+HCOO]-	489.32217	212.9
[M+CH3COO]-	503.33782	230.0
[M+Na-2H]-	465.29864	207.7
[M]+	444.32342	206.4
[M]-	444.32452	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.33125

212.2

[M+Na]+

467.31319

215.5

[M-H]-

443.31669

211.6

[M+NH4]+

462.35779

231.9

[M+K]+

483.28713

209.5

[M+H-H2O]+

427.32123

208.4

[M+HCOO]-

489.32217

212.9

[M+CH3COO]-

503.33782

230.0

[M+Na-2H]-

465.29864

207.7

[M]+

444.32342

206.4

[M]-

444.32452

206.4

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

Chebi:70335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe