PubChemLite - Catharanthine (C21H24N2O2)

Structural Information

Molecular Formula

SMILES

CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1

InChIKey

CMKFQVZJOWHHDV-NQZBTDCJSA-N

Compound name

methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

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]+	337.19106	169.3
[M+Na]+	359.17300	179.5
[M+NH4]+	354.21760	179.8
[M+K]+	375.14694	173.4
[M-H]-	335.17650	168.5
[M+Na-2H]-	357.15845	168.6
[M]+	336.18323	170.8
[M]-	336.18433	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.19106

169.3

[M+Na]+

359.17300

179.5

[M+NH4]+

354.21760

179.8

[M+K]+

375.14694

173.4

[M-H]-

335.17650

168.5

[M+Na-2H]-

357.15845

168.6

[M]+

336.18323

170.8

[M]-

336.18433

170.8

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

Catharanthine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe