PubChemLite - Chembl540405 (C33H22N2O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5O)C7=CC=C(C=C7)C(=O)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C33H22N2O10/c1-12-19(36)10-18-23(26(12)37)30(41)25-24(27(18)38)29(40)22-17(31(25)45-2)8-5-14-9-15-11-34-35(32(42)21(15)28(39)20(14)22)16-6-3-13(4-7-16)33(43)44/h3-4,6-7,9-11,36-37,39-40H,5,8H2,1-2H3,(H,43,44)

InChIKey

LINVUSITOUDUCO-UHFFFAOYSA-N

Compound name

4-(3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-5,17,24-trioxo-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaen-6-yl)benzoic 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]+	607.13472	244.2
[M+Na]+	629.11666	251.7
[M-H]-	605.12016	247.1
[M+NH4]+	624.16126	244.3
[M+K]+	645.09060	249.0
[M+H-H2O]+	589.12470	230.9
[M+HCOO]-	651.12564	245.3
[M+CH3COO]-	665.14129	247.1
[M+Na-2H]-	627.10211	243.3
[M]+	606.12689	248.2
[M]-	606.12799	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.13472

244.2

[M+Na]+

629.11666

251.7

[M-H]-

605.12016

247.1

[M+NH4]+

624.16126

244.3

[M+K]+

645.09060

249.0

[M+H-H2O]+

589.12470

230.9

[M+HCOO]-

651.12564

245.3

[M+CH3COO]-

665.14129

247.1

[M+Na-2H]-

627.10211

243.3

[M]+

606.12689

248.2

[M]-

606.12799

248.2

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

Chembl540405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe