PubChemLite - Schembl7524240 (C32H30N2O10)

Structural Information

Molecular Formula

SMILES

CCOC(CN1C(=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)OCC

InChI

InChI=1S/C32H30N2O10/c1-5-43-19(44-6-2)12-34-32(41)21-15(11-33-34)9-14-7-8-16-22(20(14)28(21)38)29(39)24-25(31(16)42-4)30(40)23-17(27(24)37)10-18(35)13(3)26(23)36/h9-11,19,35-36,38-39H,5-8,12H2,1-4H3

InChIKey

IQDQDDARIUXNDI-UHFFFAOYSA-N

Compound name

6-(2,2-diethoxyethyl)-3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-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]+	603.19734	245.2
[M+Na]+	625.17928	251.9
[M-H]-	601.18278	245.5
[M+NH4]+	620.22388	246.8
[M+K]+	641.15322	249.7
[M+H-H2O]+	585.18732	233.0
[M+HCOO]-	647.18826	247.0
[M+CH3COO]-	661.20391	266.5
[M+Na-2H]-	623.16473	243.7
[M]+	602.18951	253.3
[M]-	602.19061	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.19734

245.2

[M+Na]+

625.17928

251.9

[M-H]-

601.18278

245.5

[M+NH4]+

620.22388

246.8

[M+K]+

641.15322

249.7

[M+H-H2O]+

585.18732

233.0

[M+HCOO]-

647.18826

247.0

[M+CH3COO]-

661.20391

266.5

[M+Na-2H]-

623.16473

243.7

[M]+

602.18951

253.3

[M]-

602.19061

253.3

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

Schembl7524240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe