PubChemLite - 136722-79-7 (C18H23ClN4O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN2C3=C(CN1CC=C(C)C)C=C(C=C3N=C2NC(=O)OC)Cl

InChI

InChI=1S/C18H23ClN4O2/c1-11(2)5-6-22-10-13-7-14(19)8-15-16(13)23(9-12(22)3)17(20-15)21-18(24)25-4/h5,7-8,12H,6,9-10H2,1-4H3,(H,20,21,24)/t12-/m0/s1

InChIKey

RTCDKTPPMZMKBH-LBPRGKRZSA-N

Compound name

methyl N-[(11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl]carbamate

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]+	363.15822	186.5
[M+Na]+	385.14016	196.0
[M-H]-	361.14366	189.3
[M+NH4]+	380.18476	200.3
[M+K]+	401.11410	194.4
[M+H-H2O]+	345.14820	177.7
[M+HCOO]-	407.14914	198.5
[M+CH3COO]-	421.16479	219.1
[M+Na-2H]-	383.12561	187.0
[M]+	362.15039	189.8
[M]-	362.15149	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.15822

186.5

[M+Na]+

385.14016

196.0

[M-H]-

361.14366

189.3

[M+NH4]+

380.18476

200.3

[M+K]+

401.11410

194.4

[M+H-H2O]+

345.14820

177.7

[M+HCOO]-

407.14914

198.5

[M+CH3COO]-

421.16479

219.1

[M+Na-2H]-

383.12561

187.0

[M]+

362.15039

189.8

[M]-

362.15149

189.8

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

136722-79-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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