PubChemLite - 4503-12-2 (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2O)CCC4=C3NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C21H26N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18-19,22,24H,3,8-11H2,1-2H3/t12-,13+,18-,19?,21+/m0/s1

InChIKey

LJTRXFYQOVKYKJ-YBYWCPNLSA-N

Compound name

methyl (1S,15R,17S,18S)-17-ethyl-14-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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]+	355.20162	184.0
[M+Na]+	377.18356	190.2
[M-H]-	353.18706	182.5
[M+NH4]+	372.22816	202.7
[M+K]+	393.15750	185.0
[M+H-H2O]+	337.19160	177.6
[M+HCOO]-	399.19254	187.9
[M+CH3COO]-	413.20819	191.0
[M+Na-2H]-	375.16901	189.2
[M]+	354.19379	183.9
[M]-	354.19489	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

184.0

[M+Na]+

377.18356

190.2

[M-H]-

353.18706

182.5

[M+NH4]+

372.22816

202.7

[M+K]+

393.15750

185.0

[M+H-H2O]+

337.19160

177.6

[M+HCOO]-

399.19254

187.9

[M+CH3COO]-

413.20819

191.0

[M+Na-2H]-

375.16901

189.2

[M]+

354.19379

183.9

[M]-

354.19489

183.9

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

4503-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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