PubChemLite - Tuberostemonine (C22H33NO4)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C

InChI

InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1

InChIKey

GYOGHROCTSEKDY-JJDZUBOLSA-N

Compound name

(1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-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]+	376.24825	193.6
[M+Na]+	398.23019	197.8
[M-H]-	374.23369	202.3
[M+NH4]+	393.27479	209.5
[M+K]+	414.20413	195.8
[M+H-H2O]+	358.23823	190.3
[M+HCOO]-	420.23917	201.4
[M+CH3COO]-	434.25482	201.9
[M+Na-2H]-	396.21564	185.3
[M]+	375.24042	189.1
[M]-	375.24152	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.24825

193.6

[M+Na]+

398.23019

197.8

[M-H]-

374.23369

202.3

[M+NH4]+

393.27479

209.5

[M+K]+

414.20413

195.8

[M+H-H2O]+

358.23823

190.3

[M+HCOO]-

420.23917

201.4

[M+CH3COO]-

434.25482

201.9

[M+Na-2H]-

396.21564

185.3

[M]+

375.24042

189.1

[M]-

375.24152

189.1

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

Tuberostemonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe