PubChemLite - Semiglabrin (C23H20O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C

InChI

InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3

InChIKey

XTIQPKJOGKMOSY-UHFFFAOYSA-N

Compound name

(14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl) acetate

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]+	393.13326	189.7
[M+Na]+	415.11520	200.5
[M-H]-	391.11870	202.3
[M+NH4]+	410.15980	205.9
[M+K]+	431.08914	199.8
[M+H-H2O]+	375.12324	184.6
[M+HCOO]-	437.12418	206.1
[M+CH3COO]-	451.13983	202.0
[M+Na-2H]-	413.10065	191.8
[M]+	392.12543	197.8
[M]-	392.12653	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13326

189.7

[M+Na]+

415.11520

200.5

[M-H]-

391.11870

202.3

[M+NH4]+

410.15980

205.9

[M+K]+

431.08914

199.8

[M+H-H2O]+

375.12324

184.6

[M+HCOO]-

437.12418

206.1

[M+CH3COO]-

451.13983

202.0

[M+Na-2H]-

413.10065

191.8

[M]+

392.12543

197.8

[M]-

392.12653

197.8

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

Semiglabrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe