PubChemLite - Chembl74861 (C29H28N2O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)O)OC)OC)[N+](=O)[O-]

InChI

InChI=1S/C29H28N2O10/c1-13-5-19(31(34)35)20(36-2)10-18(13)30-27-16-9-22-21(40-12-41-22)8-15(16)25(26-17(27)11-39-29(26)33)14-6-23(37-3)28(32)24(7-14)38-4/h5-10,17,25-27,30,32H,11-12H2,1-4H3/t17-,25+,26-,27+/m0/s1

InChIKey

SKGROIAPSACLHQ-YSOZRZHFSA-N

Compound name

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(5-methoxy-2-methyl-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]+	565.18168	231.3
[M+Na]+	587.16362	234.7
[M-H]-	563.16712	244.6
[M+NH4]+	582.20822	235.3
[M+K]+	603.13756	231.9
[M+H-H2O]+	547.17166	228.1
[M+HCOO]-	609.17260	243.9
[M+CH3COO]-	623.18825	254.0
[M+Na-2H]-	585.14907	232.2
[M]+	564.17385	237.4
[M]-	564.17495	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.18168

231.3

[M+Na]+

587.16362

234.7

[M-H]-

563.16712

244.6

[M+NH4]+

582.20822

235.3

[M+K]+

603.13756

231.9

[M+H-H2O]+

547.17166

228.1

[M+HCOO]-

609.17260

243.9

[M+CH3COO]-

623.18825

254.0

[M+Na-2H]-

585.14907

232.2

[M]+

564.17385

237.4

[M]-

564.17495

237.4

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

Chembl74861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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