PubChemLite - Cincassiol b (C20H32O8)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C3(CC4(C5(C(CC3(C5(C2(C1O)O4)O)O)(C(C)CO)O)C)O)C)O

InChI

InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3

InChIKey

LIGPZBKBGCJTGC-UHFFFAOYSA-N

Compound name

11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol

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]+	401.21700	187.5
[M+Na]+	423.19894	196.3
[M-H]-	399.20244	182.9
[M+NH4]+	418.24354	217.1
[M+K]+	439.17288	190.5
[M+H-H2O]+	383.20698	187.4
[M+HCOO]-	445.20792	184.0
[M+CH3COO]-	459.22357	194.3
[M+Na-2H]-	421.18439	196.0
[M]+	400.20917	193.6
[M]-	400.21027	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.21700

187.5

[M+Na]+

423.19894

196.3

[M-H]-

399.20244

182.9

[M+NH4]+

418.24354

217.1

[M+K]+

439.17288

190.5

[M+H-H2O]+

383.20698

187.4

[M+HCOO]-

445.20792

184.0

[M+CH3COO]-

459.22357

194.3

[M+Na-2H]-

421.18439

196.0

[M]+

400.20917

193.6

[M]-

400.21027

193.6

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

Cincassiol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe