PubChemLite - Chembl557286 (C29H24N2O8)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C(C3=C(CCC4=C3C(=C5C(=C4OC)C(=O)C6=C(C(=C(C=C6C5=O)O)C)O)O)C=C2C=N1)O

InChI

InChI=1S/C29H24N2O8/c1-4-7-31-29(38)18-13(10-30-31)8-12-5-6-14-19(17(12)25(18)35)26(36)21-22(28(14)39-3)27(37)20-15(24(21)34)9-16(32)11(2)23(20)33/h8-10,32-33,35-36H,4-7H2,1-3H3

InChIKey

BXLHVVLWNIGSNV-UHFFFAOYSA-N

Compound name

3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6-propyl-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-decaene-5,17,24-trione

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]+	529.16054	230.5
[M+Na]+	551.14248	240.4
[M-H]-	527.14598	231.7
[M+NH4]+	546.18708	235.8
[M+K]+	567.11642	235.4
[M+H-H2O]+	511.15052	219.0
[M+HCOO]-	573.15146	234.5
[M+CH3COO]-	587.16711	235.5
[M+Na-2H]-	549.12793	230.4
[M]+	528.15271	235.8
[M]-	528.15381	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.16054

230.5

[M+Na]+

551.14248

240.4

[M-H]-

527.14598

231.7

[M+NH4]+

546.18708

235.8

[M+K]+

567.11642

235.4

[M+H-H2O]+

511.15052

219.0

[M+HCOO]-

573.15146

234.5

[M+CH3COO]-

587.16711

235.5

[M+Na-2H]-

549.12793

230.4

[M]+

528.15271

235.8

[M]-

528.15381

235.8

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

Chembl557286

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe