PubChemLite - Verazine (C27H43NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC(=NC1)[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/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1

InChIKey

VRBNGKPRTHBEIQ-LURFOZDGSA-N

Compound name

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-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]+	398.34175	205.9
[M+Na]+	420.32369	207.4
[M-H]-	396.32719	209.1
[M+NH4]+	415.36829	223.1
[M+K]+	436.29763	200.2
[M+H-H2O]+	380.33173	196.1
[M+HCOO]-	442.33267	208.4
[M+CH3COO]-	456.34832	210.9
[M+Na-2H]-	418.30914	199.9
[M]+	397.33392	194.8
[M]-	397.33502	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.34175

205.9

[M+Na]+

420.32369

207.4

[M-H]-

396.32719

209.1

[M+NH4]+

415.36829

223.1

[M+K]+

436.29763

200.2

[M+H-H2O]+

380.33173

196.1

[M+HCOO]-

442.33267

208.4

[M+CH3COO]-

456.34832

210.9

[M+Na-2H]-

418.30914

199.9

[M]+

397.33392

194.8

[M]-

397.33502

194.8

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

Verazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe