PubChemLite - (-)-16-carbomethoxycleaviminium (C21H25N2O2)

Structural Information

Molecular Formula

SMILES

CCC1=C[C@@H]2C[C@H](C3=C(CC[N+](=C1)C2)C4=CC=CC=C4N3)C(=O)OC

InChI

InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,18,22H,3,8-9,11,13H2,1-2H3/q+1/t15-,18-/m1/s1

InChIKey

KQUKYMVTQLUZKQ-CRAIPNDOSA-N

Compound name

methyl (13R,15S)-17-ethyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaene-13-carboxylate

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]+	338.19888	204.7
[M+Na]+	360.18082	201.2
[M-H]-	336.18432	202.4
[M+NH4]+	355.22542	202.6
[M+K]+	376.15476	201.3
[M+H-H2O]+	320.18886	193.9
[M+HCOO]-	382.18980	203.1
[M+CH3COO]-	396.20545	203.5
[M+Na-2H]-	358.16627	204.1
[M]+	337.19105	202.7
[M]-	337.19215	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.19888

204.7

[M+Na]+

360.18082

201.2

[M-H]-

336.18432

202.4

[M+NH4]+

355.22542

202.6

[M+K]+

376.15476

201.3

[M+H-H2O]+

320.18886

193.9

[M+HCOO]-

382.18980

203.1

[M+CH3COO]-

396.20545

203.5

[M+Na-2H]-

358.16627

204.1

[M]+

337.19105

202.7

[M]-

337.19215

202.7

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

(-)-16-carbomethoxycleaviminium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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