PubChemLite - Apovincaminic acid (C20H22N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)O

InChI

InChI=1S/C20H22N2O2/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24)/t18-,20+/m1/s1

InChIKey

ZFCQLDAGNBFMJQ-QUCCMNQESA-N

Compound name

(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-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]+	323.17540	177.4
[M+Na]+	345.15734	190.5
[M+NH4]+	340.20194	188.2
[M+K]+	361.13128	182.2
[M-H]-	321.16084	179.1
[M+Na-2H]-	343.14279	179.8
[M]+	322.16757	179.9
[M]-	322.16867	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.17540

177.4

[M+Na]+

345.15734

190.5

[M+NH4]+

340.20194

188.2

[M+K]+

361.13128

182.2

[M-H]-

321.16084

179.1

[M+Na-2H]-

343.14279

179.8

[M]+

322.16757

179.9

[M]-

322.16867

179.9

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

Apovincaminic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe