PubChemLite - Brn 5212007 (C32H25NO11)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=CC3=CC4=CC(=C(C(=C4C(=C3C(=C2C(=O)O1)O)OC)OC)C(=O)/C=C(/C5=CC=CC=C5O)\O)CC(=O)O

InChI

InChI=1S/C32H25NO11/c1-33-31(40)22-11-16-9-14-8-15-10-17(12-23(37)38)24(21(36)13-20(35)18-6-4-5-7-19(18)34)29(42-2)27(15)30(43-3)25(14)28(39)26(16)32(41)44-22/h4-11,13,34-35,39H,12H2,1-3H3,(H,33,40)(H,37,38)/b20-13-

InChIKey

MMIDNLBHEVZLTB-MOSHPQCFSA-N

Compound name

2-[12-hydroxy-9-[(Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methylcarbamoyl)-1-oxonaphtho[3,2-g]isochromen-8-yl]acetic 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]+	600.15004	238.1
[M+Na]+	622.13198	243.1
[M-H]-	598.13548	243.4
[M+NH4]+	617.17658	238.3
[M+K]+	638.10592	244.1
[M+H-H2O]+	582.14002	226.9
[M+HCOO]-	644.14096	247.6
[M+CH3COO]-	658.15661	264.0
[M+Na-2H]-	620.11743	236.9
[M]+	599.14221	246.5
[M]-	599.14331	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.15004

238.1

[M+Na]+

622.13198

243.1

[M-H]-

598.13548

243.4

[M+NH4]+

617.17658

238.3

[M+K]+

638.10592

244.1

[M+H-H2O]+

582.14002

226.9

[M+HCOO]-

644.14096

247.6

[M+CH3COO]-

658.15661

264.0

[M+Na-2H]-

620.11743

236.9

[M]+

599.14221

246.5

[M]-

599.14331

246.5

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

Brn 5212007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe