Ns00015859 (C26H32O8)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O

InChI

InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)

InChIKey

GUIYORVNNIUEBH-UHFFFAOYSA-N

Compound name

3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid

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]+	473.216996	201.4
[M+Na]+	495.198938	209.4
[M-H]-	471.202444	209.6
[M+NH4]+	490.243543	211.6
[M+K]+	511.172878	211.3
[M+H-H2O]+	455.206980	199.4
[M+HCOO]-	517.207921	202.9
[M+CH3COO]-	531.223571	235.0
[M+Na-2H]-	493.184386	206.3
[M]+	472.20917142	208.4
[M]-	472.21026858	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.216996

201.4

[M+Na]+

495.198938

209.4

[M-H]-

471.202444

209.6

[M+NH4]+

490.243543

211.6

[M+K]+

511.172878

211.3

[M+H-H2O]+

455.206980

199.4

[M+HCOO]-

517.207921

202.9

[M+CH3COO]-

531.223571

235.0

[M+Na-2H]-

493.184386

206.3

[M]+

472.20917142

208.4

[M]-

472.21026858

208.4

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

Ns00015859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe