PubChemLite - Baculiferin n (C26H17NO10)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(N(C3=C2C4=CC(=O)C(=O)C=C4C(=C3C5=CC(=C(C=C5)O)O)O)CC(=O)O)O)O)O

InChI

InChI=1S/C26H17NO10/c28-14-3-1-10(5-16(14)30)21-23-12-7-18(32)19(33)8-13(12)25(36)22(11-2-4-15(29)17(31)6-11)24(23)27(26(21)37)9-20(34)35/h1-8,28-31,36-37H,9H2,(H,34,35)

InChIKey

DBIAXRDDQJEHGY-UHFFFAOYSA-N

Compound name

2-[1,4-bis(3,4-dihydroxyphenyl)-2,5-dihydroxy-7,8-dioxobenzo[e]indol-3-yl]acetic acid

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]+	504.09252	214.1
[M+Na]+	526.07446	223.7
[M-H]-	502.07796	218.8
[M+NH4]+	521.11906	218.5
[M+K]+	542.04840	220.0
[M+H-H2O]+	486.08250	205.8
[M+HCOO]-	548.08344	225.1
[M+CH3COO]-	562.09909	236.3
[M+Na-2H]-	524.05991	211.6
[M]+	503.08469	218.9
[M]-	503.08579	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.09252

214.1

[M+Na]+

526.07446

223.7

[M-H]-

502.07796

218.8

[M+NH4]+

521.11906

218.5

[M+K]+

542.04840

220.0

[M+H-H2O]+

486.08250

205.8

[M+HCOO]-

548.08344

225.1

[M+CH3COO]-

562.09909

236.3

[M+Na-2H]-

524.05991

211.6

[M]+

503.08469

218.9

[M]-

503.08579

218.9

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

Baculiferin n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe