PubChemLite - Dtxsid401015305 (C58H56N6O12)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)C(=O)OC(C)C)C(=O)OC(C)C)C)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(=O)OC(C)C)C(=O)OC(C)C

InChI

InChI=1S/C58H56N6O12/c1-29(2)73-55(69)37-19-21-41(57(71)75-31(5)6)47(27-37)61-63-49-39-17-13-11-15-35(39)25-43(51(49)65)53(67)59-45-23-34(10)46(24-33(45)9)60-54(68)44-26-36-16-12-14-18-40(36)50(52(44)66)64-62-48-28-38(56(70)74-30(3)4)20-22-42(48)58(72)76-32(7)8/h11-32,65-66H,1-10H3,(H,59,67)(H,60,68)

InChIKey

LTUBIUJLEIJQCO-UHFFFAOYSA-N

Compound name

dipropan-2-yl 2-[[3-[[4-[[4-[[2,5-bis(propan-2-yloxycarbonyl)phenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzene-1,4-dicarboxylate

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]+	1029.4029	320.9
[M+Na]+	1051.3848	329.2
[M-H]-	1027.3883	330.9
[M+NH4]+	1046.4294	327.7
[M+K]+	1067.3588	314.6
[M+H-H2O]+	1011.3929	300.0
[M+HCOO]-	1073.3938	327.3
[M+CH3COO]-	1087.4095	328.8
[M+Na-2H]-	1049.3703	357.1
[M]+	1028.3951	373.8
[M]-	1028.3961	373.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1029.4029

320.9

[M+Na]+

1051.3848

329.2

[M-H]-

1027.3883

330.9

[M+NH4]+

1046.4294

327.7

[M+K]+

1067.3588

314.6

[M+H-H2O]+

1011.3929

300.0

[M+HCOO]-

1073.3938

327.3

[M+CH3COO]-

1087.4095

328.8

[M+Na-2H]-

1049.3703

357.1

[M]+

1028.3951

373.8

[M]-

1028.3961

373.8

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

Dtxsid401015305

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe