PubChemLite - Hecogenin (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

InChI

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1

InChIKey

QOLRLLFJMZLYQJ-LOBDNJQFSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-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]+	431.31560	208.6
[M+Na]+	453.29754	215.0
[M+NH4]+	448.34214	221.7
[M+K]+	469.27148	206.9
[M-H]-	429.30104	213.8
[M+Na-2H]-	451.28299	206.2
[M]+	430.30777	211.3
[M]-	430.30887	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

208.6

[M+Na]+

453.29754

215.0

[M+NH4]+

448.34214

221.7

[M+K]+

469.27148

206.9

[M-H]-

429.30104

213.8

[M+Na-2H]-

451.28299

206.2

[M]+

430.30777

211.3

[M]-

430.30887

211.3

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

Hecogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe