PubChemLite - Marlignan o (C22H26O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)O)O)OC)OC)OC)OCO3

InChI

InChI=1S/C22H26O7/c1-10-6-12-7-15-20(29-9-28-15)21(26-4)16(12)17-13(18(24)11(10)2)8-14(23)19(25-3)22(17)27-5/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18+/m0/s1

InChIKey

MRIJYJFSLKIHCK-LDLUMPKVSA-N

Compound name

(8R,9S,10S)-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-5,8-diol

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	193.5
[M+Na]+	425.15707	199.1
[M-H]-	401.16057	196.2
[M+NH4]+	420.20167	199.1
[M+K]+	441.13101	199.2
[M+H-H2O]+	385.16511	189.3
[M+HCOO]-	447.16605	198.4
[M+CH3COO]-	461.18170	240.5
[M+Na-2H]-	423.14252	189.6
[M]+	402.16730	196.4
[M]-	402.16840	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17513

193.5

[M+Na]+

425.15707

199.1

[M-H]-

401.16057

196.2

[M+NH4]+

420.20167

199.1

[M+K]+

441.13101

199.2

[M+H-H2O]+

385.16511

189.3

[M+HCOO]-

447.16605

198.4

[M+CH3COO]-

461.18170

240.5

[M+Na-2H]-

423.14252

189.6

[M]+

402.16730

196.4

[M]-

402.16840

196.4

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

Marlignan o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe