PubChemLite - 63653-28-1 (C21H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCN3CC[C@H]1[C@@]3(C[C@@H]4[C@@H]2CC[C@]5([C@H]4C[C@H]6[C@@H]5CC(=O)O6)C)O

InChI

InChI=1S/C21H31NO3/c1-19-5-3-13-12(14(19)9-16-15(19)10-18(23)25-16)11-21(24)17-4-7-22(21)8-6-20(13,17)2/h12-17,24H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,19+,20-,21-/m1/s1

InChIKey

KFGZZMBROBJWRH-KTNYHBKCSA-N

Compound name

(1R,2S,4S,8R,9S,12S,13R,19R,20R)-20-hydroxy-9,13-dimethyl-5-oxa-16-azahexacyclo[10.9.0.02,9.04,8.013,19.016,20]henicosan-6-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]+	346.23768	186.3
[M+Na]+	368.21962	192.2
[M+NH4]+	363.26422	200.0
[M+K]+	384.19356	186.2
[M-H]-	344.22312	187.8
[M+Na-2H]-	366.20507	183.5
[M]+	345.22985	187.7
[M]-	345.23095	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.23768

186.3

[M+Na]+

368.21962

192.2

[M+NH4]+

363.26422

200.0

[M+K]+

384.19356

186.2

[M-H]-

344.22312

187.8

[M+Na-2H]-

366.20507

183.5

[M]+

345.22985

187.7

[M]-

345.23095

187.7

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

63653-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe