PubChemLite - Quinocarcin (C18H22N2O4)

Structural Information

Molecular Formula

SMILES

CN1[C@H]2C[C@H]([C@@H]1[C@@H]3CC4=C([C@H]5N3[C@@H]2OC5)C(=CC=C4)OC)C(=O)O

InChI

InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/t10-,11+,12+,13+,16-,17-/m1/s1

InChIKey

VOUMVHRRAVBACH-RXCQEBQVSA-N

Compound name

(1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-triene-3-carboxylic 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]+	331.16524	175.8
[M+Na]+	353.14718	182.4
[M-H]-	329.15068	176.9
[M+NH4]+	348.19178	193.4
[M+K]+	369.12112	179.1
[M+H-H2O]+	313.15522	169.7
[M+HCOO]-	375.15616	183.3
[M+CH3COO]-	389.17181	184.8
[M+Na-2H]-	351.13263	175.2
[M]+	330.15741	176.9
[M]-	330.15851	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.16524

175.8

[M+Na]+

353.14718

182.4

[M-H]-

329.15068

176.9

[M+NH4]+

348.19178

193.4

[M+K]+

369.12112

179.1

[M+H-H2O]+

313.15522

169.7

[M+HCOO]-

375.15616

183.3

[M+CH3COO]-

389.17181

184.8

[M+Na-2H]-

351.13263

175.2

[M]+

330.15741

176.9

[M]-

330.15851

176.9

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

Quinocarcin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe