PubChemLite - Chembl4102829 (C27H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@H](CO6)CO

InChI

InChI=1S/C27H42O4/c1-16-24-23(31-27(16)11-6-17(14-28)15-30-27)13-22-20-5-4-18-12-19(29)7-9-25(18,2)21(20)8-10-26(22,24)3/h4,16-17,19-24,28-29H,5-15H2,1-3H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey

NZQMLFKQRZBSPM-CAKNJAFZSA-N

Compound name

(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-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]+	431.31560	207.1
[M+Na]+	453.29754	210.7
[M-H]-	429.30104	211.8
[M+NH4]+	448.34214	226.2
[M+K]+	469.27148	205.2
[M+H-H2O]+	413.30558	200.4
[M+HCOO]-	475.30652	206.3
[M+CH3COO]-	489.32217	212.7
[M+Na-2H]-	451.28299	202.8
[M]+	430.30777	198.7
[M]-	430.30887	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.31560

207.1

[M+Na]+

453.29754

210.7

[M-H]-

429.30104

211.8

[M+NH4]+

448.34214

226.2

[M+K]+

469.27148

205.2

[M+H-H2O]+

413.30558

200.4

[M+HCOO]-

475.30652

206.3

[M+CH3COO]-

489.32217

212.7

[M+Na-2H]-

451.28299

202.8

[M]+

430.30777

198.7

[M]-

430.30887

198.7

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

Chembl4102829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe