PubChemLite - Gl-331 (C27H24N2O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C27H24N2O9/c1-34-21-7-13(8-22(35-2)26(21)30)23-16-9-19-20(38-12-37-19)10-17(16)25(18-11-36-27(31)24(18)23)28-14-3-5-15(6-4-14)29(32)33/h3-10,18,23-25,28,30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1

InChIKey

DLROLUIVVKTFPW-LVEBQJTPSA-N

Compound name

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-nitroanilino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-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]+	521.15548	217.2
[M+Na]+	543.13742	220.6
[M-H]-	519.14092	230.3
[M+NH4]+	538.18202	222.8
[M+K]+	559.11136	216.9
[M+H-H2O]+	503.14546	214.1
[M+HCOO]-	565.14640	230.8
[M+CH3COO]-	579.16205	243.3
[M+Na-2H]-	541.12287	219.7
[M]+	520.14765	220.7
[M]-	520.14875	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.15548

217.2

[M+Na]+

543.13742

220.6

[M-H]-

519.14092

230.3

[M+NH4]+

538.18202

222.8

[M+K]+

559.11136

216.9

[M+H-H2O]+

503.14546

214.1

[M+HCOO]-

565.14640

230.8

[M+CH3COO]-

579.16205

243.3

[M+Na-2H]-

541.12287

219.7

[M]+

520.14765

220.7

[M]-

520.14875

220.7

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

Gl-331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe