PubChemLite - Cyclopropylmethyl apovincaminate (C24H28N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC6CC6

InChI

InChI=1S/C24H28N2O2/c1-2-24-11-5-12-25-13-10-18-17-6-3-4-7-19(17)26(21(18)22(24)25)20(14-24)23(27)28-15-16-8-9-16/h3-4,6-7,14,16,22H,2,5,8-13,15H2,1H3/t22-,24+/m1/s1

InChIKey

IOAZCRHEIBXDFV-VWNXMTODSA-N

Compound name

cyclopropylmethyl (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-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]+	377.22238	196.1
[M+Na]+	399.20432	203.6
[M-H]-	375.20782	200.7
[M+NH4]+	394.24892	208.0
[M+K]+	415.17826	196.5
[M+H-H2O]+	359.21236	185.8
[M+HCOO]-	421.21330	205.5
[M+CH3COO]-	435.22895	203.4
[M+Na-2H]-	397.18977	197.7
[M]+	376.21455	199.0
[M]-	376.21565	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.22238

196.1

[M+Na]+

399.20432

203.6

[M-H]-

375.20782

200.7

[M+NH4]+

394.24892

208.0

[M+K]+

415.17826

196.5

[M+H-H2O]+

359.21236

185.8

[M+HCOO]-

421.21330

205.5

[M+CH3COO]-

435.22895

203.4

[M+Na-2H]-

397.18977

197.7

[M]+

376.21455

199.0

[M]-

376.21565

199.0

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

Cyclopropylmethyl apovincaminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe