PubChemLite - Heteratisine (C22H33NO5)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CC[C@@H](C34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C

InChI

InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20?,21+,22?/m0/s1

InChIKey

YPSAOPXJHSESSR-REBRADLHSA-N

Compound name

(2R,3S,6S,9S,10R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-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]+	392.24315	191.3
[M+Na]+	414.22509	199.5
[M-H]-	390.22859	192.4
[M+NH4]+	409.26969	210.5
[M+K]+	430.19903	189.4
[M+H-H2O]+	374.23313	186.8
[M+HCOO]-	436.23407	189.0
[M+CH3COO]-	450.24972	196.7
[M+Na-2H]-	412.21054	194.8
[M]+	391.23532	189.4
[M]-	391.23642	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.24315

191.3

[M+Na]+

414.22509

199.5

[M-H]-

390.22859

192.4

[M+NH4]+

409.26969

210.5

[M+K]+

430.19903

189.4

[M+H-H2O]+

374.23313

186.8

[M+HCOO]-

436.23407

189.0

[M+CH3COO]-

450.24972

196.7

[M+Na-2H]-

412.21054

194.8

[M]+

391.23532

189.4

[M]-

391.23642

189.4

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

Heteratisine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe