PubChemLite - Marlignan h (C22H26O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)[C@H]1C)O)OC)OC)OC)OC)O

InChI

InChI=1S/C22H26O7/c1-10-7-12-8-14(23)19(26-3)21(28-5)16(12)17-13(18(25)11(10)2)9-15(24)20(27-4)22(17)29-6/h8-11,23-24H,7H2,1-6H3/t10-,11-/m0/s1

InChIKey

OCNZCMPOJIYNQT-QWRGUYRKSA-N

Compound name

(9S,10S)-5,14-dihydroxy-3,4,15,16-tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-8-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]+	403.17513	187.5
[M+Na]+	425.15707	193.6
[M-H]-	401.16057	189.4
[M+NH4]+	420.20167	193.3
[M+K]+	441.13101	193.1
[M+H-H2O]+	385.16511	182.9
[M+HCOO]-	447.16605	194.0
[M+CH3COO]-	461.18170	241.4
[M+Na-2H]-	423.14252	183.7
[M]+	402.16730	190.8
[M]-	402.16840	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17513

187.5

[M+Na]+

425.15707

193.6

[M-H]-

401.16057

189.4

[M+NH4]+

420.20167

193.3

[M+K]+

441.13101

193.1

[M+H-H2O]+

385.16511

182.9

[M+HCOO]-

447.16605

194.0

[M+CH3COO]-

461.18170

241.4

[M+Na-2H]-

423.14252

183.7

[M]+

402.16730

190.8

[M]-

402.16840

190.8

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

Marlignan h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe