PubChemLite - Crosemperine (C19H30NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C

InChI

InChI=1S/C19H30NO6/c1-11(2)15-12(3)18(4,23)17(22)25-10-13-6-8-20(5)9-7-14(19(13,20)24)26-16(15)21/h6,11-12,14-15,23-24H,7-10H2,1-5H3/q+1/t12-,14+,15+,18+,19-,20-/m0/s1

InChIKey

LCOIDUGPENFNRP-DMYWNUKNSA-N

Compound name

(1R,4R,5S,6R,13R,16S)-6,16-dihydroxy-5,6,13-trimethyl-4-propan-2-yl-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione

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]+	369.21458	176.9
[M+Na]+	391.19652	184.5
[M-H]-	367.20002	177.3
[M+NH4]+	386.24112	193.6
[M+K]+	407.17046	178.7
[M+H-H2O]+	351.20456	181.1
[M+HCOO]-	413.20550	184.8
[M+CH3COO]-	427.22115	201.7
[M+Na-2H]-	389.18197	180.0
[M]+	368.20675	175.2
[M]-	368.20785	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.21458

176.9

[M+Na]+

391.19652

184.5

[M-H]-

367.20002

177.3

[M+NH4]+

386.24112

193.6

[M+K]+

407.17046

178.7

[M+H-H2O]+

351.20456

181.1

[M+HCOO]-

413.20550

184.8

[M+CH3COO]-

427.22115

201.7

[M+Na-2H]-

389.18197

180.0

[M]+

368.20675

175.2

[M]-

368.20785

175.2

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

Crosemperine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe