PubChemLite - Chembl354105 (C29H30N2O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C29H30N2O9/c1-35-21-12-18-19(13-22(21)36-2)27(30-16-6-8-17(9-7-16)31(33)34)20-14-40-29(32)26(20)25(18)15-10-23(37-3)28(39-5)24(11-15)38-4/h6-13,20,25-27,30H,14H2,1-5H3/t20-,25+,26-,27+/m0/s1

InChIKey

BMTQXYGPMLOZNE-ULBKPHCJSA-N

Compound name

(3aS,4S,9R,9aR)-6,7-dimethoxy-4-(4-nitroanilino)-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-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]+	551.20238	231.4
[M+Na]+	573.18432	234.7
[M-H]-	549.18782	243.2
[M+NH4]+	568.22892	236.5
[M+K]+	589.15826	230.1
[M+H-H2O]+	533.19236	224.8
[M+HCOO]-	595.19330	248.4
[M+CH3COO]-	609.20895	252.7
[M+Na-2H]-	571.16977	232.3
[M]+	550.19455	237.6
[M]-	550.19565	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.20238

231.4

[M+Na]+

573.18432

234.7

[M-H]-

549.18782

243.2

[M+NH4]+

568.22892

236.5

[M+K]+

589.15826

230.1

[M+H-H2O]+

533.19236

224.8

[M+HCOO]-

595.19330

248.4

[M+CH3COO]-

609.20895

252.7

[M+Na-2H]-

571.16977

232.3

[M]+

550.19455

237.6

[M]-

550.19565

237.6

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

Chembl354105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe