PubChemLite - Marlignan p (C22H24O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC)OCO5)OC)O)OCO3

InChI

InChI=1S/C22H24O7/c1-10-5-12-6-14-20(28-8-26-14)18(23)16(12)17-13(19(24-3)11(10)2)7-15-21(22(17)25-4)29-9-27-15/h6-7,10-11,19,23H,5,8-9H2,1-4H3/t10-,11-,19+/m0/s1

InChIKey

BEXFBHJPOQKVEZ-ZHYXMNDGSA-N

Compound name

(12S,13S,14R)-14,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-3-ol

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]+	401.15948	197.5
[M+Na]+	423.14142	203.0
[M-H]-	399.14492	201.5
[M+NH4]+	418.18602	203.2
[M+K]+	439.11536	203.6
[M+H-H2O]+	383.14946	194.2
[M+HCOO]-	445.15040	201.6
[M+CH3COO]-	459.16605	200.3
[M+Na-2H]-	421.12687	193.3
[M]+	400.15165	200.5
[M]-	400.15275	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15948

197.5

[M+Na]+

423.14142

203.0

[M-H]-

399.14492

201.5

[M+NH4]+

418.18602

203.2

[M+K]+

439.11536

203.6

[M+H-H2O]+

383.14946

194.2

[M+HCOO]-

445.15040

201.6

[M+CH3COO]-

459.16605

200.3

[M+Na-2H]-

421.12687

193.3

[M]+

400.15165

200.5

[M]-

400.15275

200.5

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

Marlignan p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe