Vincawajine (C24H28N2O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C([C@@H]2CC3N1[C@@H]4[C@H]2[C@H](C5(C4)C3=NC6=C5C=C(C=C6)OC)OC(=O)C)COC(=O)C

InChI

InChI=1S/C24H28N2O5/c1-11-16(10-30-12(2)27)15-8-19-22-24(17-7-14(29-4)5-6-18(17)25-22)9-20(26(11)19)21(15)23(24)31-13(3)28/h5-7,11,15-16,19-21,23H,8-10H2,1-4H3/t11-,15-,16?,19?,20-,21-,23+,24?/m0/s1

InChIKey

NVBKJHMKBGTOJC-DMXWBCTRSA-N

Compound name

[(12S,14S,16S,17S,18R)-18-acetyloxy-4-methoxy-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5,8-tetraen-13-yl]methyl acetate

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]+	425.207106	194.6
[M+Na]+	447.189048	197.6
[M-H]-	423.192554	192.6
[M+NH4]+	442.233653	213.7
[M+K]+	463.162988	193.8
[M+H-H2O]+	407.197090	185.9
[M+HCOO]-	469.198031	196.3
[M+CH3COO]-	483.213681	200.5
[M+Na-2H]-	445.174496	194.9
[M]+	424.19928142	202.0
[M]-	424.20037858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.207106

194.6

[M+Na]+

447.189048

197.6

[M-H]-

423.192554

192.6

[M+NH4]+

442.233653

213.7

[M+K]+

463.162988

193.8

[M+H-H2O]+

407.197090

185.9

[M+HCOO]-

469.198031

196.3

[M+CH3COO]-

483.213681

200.5

[M+Na-2H]-

445.174496

194.9

[M]+

424.19928142

202.0

[M]-

424.20037858

202.0

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

Vincawajine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe