PubChemLite - 76727-00-9 (C24H33Cl2N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC2(CC1)OCC(CO2)(CO)NC(=O)C(CC3=CC=C(C=C3)N(CCCl)CCCl)C#N

InChI

InChI=1S/C24H33Cl2N3O4/c25-10-12-29(13-11-26)21-6-4-19(5-7-21)14-20(15-27)22(31)28-23(16-30)17-32-24(33-18-23)8-2-1-3-9-24/h4-7,20,30H,1-3,8-14,16-18H2,(H,28,31)

InChIKey

CSYHFMCPSLCOAJ-UHFFFAOYSA-N

Compound name

3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[3-(hydroxymethyl)-1,5-dioxaspiro[5.5]undecan-3-yl]propanamide

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]+	498.19208	214.4
[M+Na]+	520.17402	219.0
[M-H]-	496.17752	219.4
[M+NH4]+	515.21862	222.0
[M+K]+	536.14796	212.4
[M+H-H2O]+	480.18206	201.3
[M+HCOO]-	542.18300	215.8
[M+CH3COO]-	556.19865	244.7
[M+Na-2H]-	518.15947	214.2
[M]+	497.18425	209.8
[M]-	497.18535	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19208

214.4

[M+Na]+

520.17402

219.0

[M-H]-

496.17752

219.4

[M+NH4]+

515.21862

222.0

[M+K]+

536.14796

212.4

[M+H-H2O]+

480.18206

201.3

[M+HCOO]-

542.18300

215.8

[M+CH3COO]-

556.19865

244.7

[M+Na-2H]-

518.15947

214.2

[M]+

497.18425

209.8

[M]-

497.18535

209.8

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

76727-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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