PubChemLite - Neglignan b (C23H26O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C3=C(C4=C(C=C3[C@@H]([C@@H]1C)O)OCO4)OC)C(=C(C(=C2C(=O)O)O)OC)OC

InChI

InChI=1S/C23H26O9/c1-9-6-11-14(21(29-4)22(30-5)18(25)16(11)23(26)27)15-12(17(24)10(9)2)7-13-19(20(15)28-3)32-8-31-13/h7,9-10,17,24-25H,6,8H2,1-5H3,(H,26,27)/t9-,10-,17-/m1/s1

InChIKey

CYOQLUBFWYSAMW-VHCOLVSPSA-N

Compound name

(9R,10R,11R)-5,11-dihydroxy-3,4,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-6-carboxylic 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]+	447.16496	199.1
[M+Na]+	469.14690	204.3
[M-H]-	445.15040	201.2
[M+NH4]+	464.19150	203.5
[M+K]+	485.12084	204.8
[M+H-H2O]+	429.15494	195.0
[M+HCOO]-	491.15588	202.9
[M+CH3COO]-	505.17153	243.9
[M+Na-2H]-	467.13235	194.3
[M]+	446.15713	202.3
[M]-	446.15823	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.16496

199.1

[M+Na]+

469.14690

204.3

[M-H]-

445.15040

201.2

[M+NH4]+

464.19150

203.5

[M+K]+

485.12084

204.8

[M+H-H2O]+

429.15494

195.0

[M+HCOO]-

491.15588

202.9

[M+CH3COO]-

505.17153

243.9

[M+Na-2H]-

467.13235

194.3

[M]+

446.15713

202.3

[M]-

446.15823

202.3

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

Neglignan b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe