PubChemLite - 10388-62-2 (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

CC=C1CN2CCC34[C@@H]2C[C@@H]1[C@H]([C@@H]3N(C5=CC=CC=C45)C(=O)C)CO

InChI

InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/t15-,16+,19-,20-,21?/m0/s1

InChIKey

IJTKEUDLEABZCZ-CLRGLAINSA-N

Compound name

1-[(9S,10R,11R,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone

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]+	339.20671	184.5
[M+Na]+	361.18865	190.6
[M-H]-	337.19215	185.2
[M+NH4]+	356.23325	204.7
[M+K]+	377.16259	183.8
[M+H-H2O]+	321.19669	177.0
[M+HCOO]-	383.19763	192.2
[M+CH3COO]-	397.21328	192.6
[M+Na-2H]-	359.17410	182.6
[M]+	338.19888	182.0
[M]-	338.19998	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.20671

184.5

[M+Na]+

361.18865

190.6

[M-H]-

337.19215

185.2

[M+NH4]+

356.23325

204.7

[M+K]+

377.16259

183.8

[M+H-H2O]+

321.19669

177.0

[M+HCOO]-

383.19763

192.2

[M+CH3COO]-

397.21328

192.6

[M+Na-2H]-

359.17410

182.6

[M]+

338.19888

182.0

[M]-

338.19998

182.0

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

10388-62-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe