PubChemLite - (+)-echitovenine (C23H28N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C

InChI

InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/t14-,21+,22+,23+/m1/s1

InChIKey

UELNVPGLHDEZFM-HZTRNQAASA-N

Compound name

methyl (1R,12R,19R)-12-[(1R)-1-acetyloxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-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]+	397.21218	197.0
[M+Na]+	419.19412	201.1
[M-H]-	395.19762	198.7
[M+NH4]+	414.23872	215.3
[M+K]+	435.16806	196.6
[M+H-H2O]+	379.20216	189.0
[M+HCOO]-	441.20310	204.0
[M+CH3COO]-	455.21875	204.0
[M+Na-2H]-	417.17957	195.1
[M]+	396.20435	196.1
[M]-	396.20545	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.21218

197.0

[M+Na]+

419.19412

201.1

[M-H]-

395.19762

198.7

[M+NH4]+

414.23872

215.3

[M+K]+

435.16806

196.6

[M+H-H2O]+

379.20216

189.0

[M+HCOO]-

441.20310

204.0

[M+CH3COO]-

455.21875

204.0

[M+Na-2H]-

417.17957

195.1

[M]+

396.20435

196.1

[M]-

396.20545

196.1

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

(+)-echitovenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe