PubChemLite - Spiropachysine (C31H46N2O)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C

InChI

InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1

InChIKey

SLGWGPQWJRVPAD-PZOAWPBASA-N

Compound name

(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one

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]+	463.36830	219.3
[M+Na]+	485.35024	222.6
[M-H]-	461.35374	225.1
[M+NH4]+	480.39484	239.8
[M+K]+	501.32418	215.1
[M+H-H2O]+	445.35828	209.0
[M+HCOO]-	507.35922	223.6
[M+CH3COO]-	521.37487	224.7
[M+Na-2H]-	483.33569	212.0
[M]+	462.36047	211.9
[M]-	462.36157	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.36830

219.3

[M+Na]+

485.35024

222.6

[M-H]-

461.35374

225.1

[M+NH4]+

480.39484

239.8

[M+K]+

501.32418

215.1

[M+H-H2O]+

445.35828

209.0

[M+HCOO]-

507.35922

223.6

[M+CH3COO]-

521.37487

224.7

[M+Na-2H]-

483.33569

212.0

[M]+

462.36047

211.9

[M]-

462.36157

211.9

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

Spiropachysine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe