Chimmitecan (C23H20N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=C)O)N=C4C3=C2)O

InChI

InChI=1S/C23H20N2O5/c1-3-5-13-14-8-12-10-25-18(20(12)24-17(14)6-7-19(13)26)9-16-15(21(25)27)11-30-22(28)23(16,29)4-2/h3,6-9,26,29H,1,4-5,10-11H2,2H3/t23-/m0/s1

InChIKey

AXXPNDLHTNUMIK-QHCPKHFHSA-N

Compound name

(19S)-19-ethyl-7,19-dihydroxy-8-prop-2-enyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-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]+	405.144476	196.5
[M+Na]+	427.126418	208.1
[M-H]-	403.129924	200.0
[M+NH4]+	422.171023	210.2
[M+K]+	443.100358	201.8
[M+H-H2O]+	387.134460	187.7
[M+HCOO]-	449.135401	207.2
[M+CH3COO]-	463.151051	205.7
[M+Na-2H]-	425.111866	199.4
[M]+	404.13665142	200.5
[M]-	404.13774858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.144476

196.5

[M+Na]+

427.126418

208.1

[M-H]-

403.129924

200.0

[M+NH4]+

422.171023

210.2

[M+K]+

443.100358

201.8

[M+H-H2O]+

387.134460

187.7

[M+HCOO]-

449.135401

207.2

[M+CH3COO]-

463.151051

205.7

[M+Na-2H]-

425.111866

199.4

[M]+

404.13665142

200.5

[M]-

404.13774858

200.5

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

Chimmitecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe