PubChemLite - Chembl578144 (C30H32N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=N)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=N)O)O)C(C)C)O)O

InChI

InChI=1S/C30H32N2O6/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,31-38H,1-6H3

InChIKey

COSOIQXQGJMBSS-UHFFFAOYSA-N

Compound name

8-methanimidoyl-3-methyl-5-propan-2-yl-2-(1,6,7-trihydroxy-8-methanimidoyl-3-methyl-5-propan-2-ylnaphthalen-2-yl)naphthalene-1,6,7-triol

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]+	517.23328	231.2
[M+Na]+	539.21522	239.6
[M-H]-	515.21872	234.0
[M+NH4]+	534.25982	236.2
[M+K]+	555.18916	234.9
[M+H-H2O]+	499.22326	223.1
[M+HCOO]-	561.22420	241.7
[M+CH3COO]-	575.23985	256.1
[M+Na-2H]-	537.20067	224.6
[M]+	516.22545	234.1
[M]-	516.22655	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.23328

231.2

[M+Na]+

539.21522

239.6

[M-H]-

515.21872

234.0

[M+NH4]+

534.25982

236.2

[M+K]+

555.18916

234.9

[M+H-H2O]+

499.22326

223.1

[M+HCOO]-

561.22420

241.7

[M+CH3COO]-

575.23985

256.1

[M+Na-2H]-

537.20067

224.6

[M]+

516.22545

234.1

[M]-

516.22655

234.1

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

Chembl578144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe