Veralinine (C27H43NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2(CC[C@@H]3C2=CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

InChI

InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)26(3)14-12-22-21-7-6-19-15-20(29)11-13-27(19,4)24(21)9-8-23(22)26/h6,8,17-18,20-22,24-25,28-29H,5,7,9-16H2,1-4H3/t17-,18+,20-,21-,22-,24-,25-,26-,27-/m0/s1

InChIKey

PAKZQLJDHCBPOR-CSJNWPKOSA-N

Compound name

(3S,8R,9S,10R,14S,17S)-10,17-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,14,15,16-decahydro-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]+	398.341746	206.0
[M+Na]+	420.323688	207.2
[M-H]-	396.327194	207.9
[M+NH4]+	415.368293	222.6
[M+K]+	436.297628	199.3
[M+H-H2O]+	380.331730	196.7
[M+HCOO]-	442.332671	207.0
[M+CH3COO]-	456.348321	210.4
[M+Na-2H]-	418.309136	199.8
[M]+	397.33392142	193.3
[M]-	397.33501858	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.341746

206.0

[M+Na]+

420.323688

207.2

[M-H]-

396.327194

207.9

[M+NH4]+

415.368293

222.6

[M+K]+

436.297628

199.3

[M+H-H2O]+

380.331730

196.7

[M+HCOO]-

442.332671

207.0

[M+CH3COO]-

456.348321

210.4

[M+Na-2H]-

418.309136

199.8

[M]+

397.33392142

193.3

[M]-

397.33501858

193.3

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

Veralinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe