PubChemLite - Maduraphthalazin,2-propyl,12-methoxycarbonyl (C31H26N2O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H26N2O10/c1-5-8-33-30(39)19-14(11-32-33)9-13-6-7-15-20(18(13)26(19)36)27(37)22-23(29(15)41-3)28(38)21-16(25(22)35)10-17(12(2)24(21)34)43-31(40)42-4/h9-11,34,36-37H,5-8H2,1-4H3

InChIKey

GNRQYXBKDCPLFD-UHFFFAOYSA-N

Compound name

methyl (3,19,26-trihydroxy-15-methoxy-20-methyl-5,17,24-trioxo-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-decaen-21-yl) carbonate

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]+	587.16603	240.4
[M+Na]+	609.14797	248.5
[M-H]-	585.15147	242.3
[M+NH4]+	604.19257	243.4
[M+K]+	625.12191	246.3
[M+H-H2O]+	569.15601	228.1
[M+HCOO]-	631.15695	244.3
[M+CH3COO]-	645.17260	263.9
[M+Na-2H]-	607.13342	239.7
[M]+	586.15820	249.0
[M]-	586.15930	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.16603

240.4

[M+Na]+

609.14797

248.5

[M-H]-

585.15147

242.3

[M+NH4]+

604.19257

243.4

[M+K]+

625.12191

246.3

[M+H-H2O]+

569.15601

228.1

[M+HCOO]-

631.15695

244.3

[M+CH3COO]-

645.17260

263.9

[M+Na-2H]-

607.13342

239.7

[M]+

586.15820

249.0

[M]-

586.15930

249.0

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

Maduraphthalazin,2-propyl,12-methoxycarbonyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe