Veracintine (C26H41NO)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@H](CC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C26H41NO/c1-16-5-10-24(27-16)17(2)21-8-9-22-20-7-6-18-15-19(28)11-13-25(18,3)23(20)12-14-26(21,22)4/h6,17,19-24,28H,5,7-15H2,1-4H3/t17-,19-,20-,21+,22-,23-,24-,25-,26+/m0/s1

InChIKey

HRXDXVGLJJYLNK-OSFZIUFISA-N

Compound name

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	384.326096	202.6
[M+Na]+	406.308038	205.5
[M-H]-	382.311544	206.8
[M+NH4]+	401.352643	222.4
[M+K]+	422.281978	198.3
[M+H-H2O]+	366.316080	194.5
[M+HCOO]-	428.317021	207.9
[M+CH3COO]-	442.332671	208.9
[M+Na-2H]-	404.293486	195.3
[M]+	383.31827142	193.6
[M]-	383.31936858	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.326096

202.6

[M+Na]+

406.308038

205.5

[M-H]-

382.311544

206.8

[M+NH4]+

401.352643

222.4

[M+K]+

422.281978

198.3

[M+H-H2O]+

366.316080

194.5

[M+HCOO]-

428.317021

207.9

[M+CH3COO]-

442.332671

208.9

[M+Na-2H]-

404.293486

195.3

[M]+

383.31827142

193.6

[M]-

383.31936858

193.6

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

Veracintine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe