PubChemLite - Rebeccamycin (C27H21Cl2N3O7)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO

InChI

InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1

InChIKey

QEHOIJJIZXRMAN-QZQSLCQPSA-N

Compound name

5,21-dichloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-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]+	570.08298	230.2
[M+Na]+	592.06492	245.6
[M+NH4]+	587.10952	235.6
[M+K]+	608.03886	244.5
[M-H]-	568.06842	233.3
[M+Na-2H]-	590.05037	227.6
[M]+	569.07515	233.8
[M]-	569.07625	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.08298

230.2

[M+Na]+

592.06492

245.6

[M+NH4]+

587.10952

235.6

[M+K]+

608.03886

244.5

[M-H]-

568.06842

233.3

[M+Na-2H]-

590.05037

227.6

[M]+

569.07515

233.8

[M]-

569.07625

233.8

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

Rebeccamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe