PubChemLite - 4'-demethylrebeccamycin (C26H19Cl2N3O7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl

InChI

InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/t12-,21-,22+,23-,26-/m1/s1

InChIKey

NNPBOGAWNUIKAO-RJZBGXQMSA-N

Compound name

5,21-dichloro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

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]+	556.06728	226.0
[M+Na]+	578.04922	241.1
[M+NH4]+	573.09382	231.3
[M+K]+	594.02316	240.5
[M-H]-	554.05272	228.7
[M+Na-2H]-	576.03467	223.2
[M]+	555.05945	229.4
[M]-	555.06055	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.06728

226.0

[M+Na]+

578.04922

241.1

[M+NH4]+

573.09382

231.3

[M+K]+

594.02316

240.5

[M-H]-

554.05272

228.7

[M+Na-2H]-

576.03467

223.2

[M]+

555.05945

229.4

[M]-

555.06055

229.4

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

4'-demethylrebeccamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe