PubChemLite - Nsc626920 (C24H34N6O7)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N1)CC2=CC=C(C=C2)O)C(C)C)C

InChI

InChI=1S/C24H34N6O7/c1-12(2)20-24(37)29-17(9-15-5-7-16(31)8-6-15)23(36)26-10-18(32)25-11-19(33)27-13(3)21(34)28-14(4)22(35)30-20/h5-8,12-14,17,20,31H,9-11H2,1-4H3,(H,25,32)(H,26,36)(H,27,33)(H,28,34)(H,29,37)(H,30,35)

InChIKey

XMBYOZQFNHPCMB-UHFFFAOYSA-N

Compound name

3-[(4-hydroxyphenyl)methyl]-9,12-dimethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

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]+	519.25618	230.9
[M+Na]+	541.23812	233.7
[M-H]-	517.24162	221.4
[M+NH4]+	536.28272	221.3
[M+K]+	557.21206	225.8
[M+H-H2O]+	501.24616	225.2
[M+HCOO]-	563.24710	225.0
[M+CH3COO]-	577.26275	228.5
[M+Na-2H]-	539.22357	218.7
[M]+	518.24835	214.2
[M]-	518.24945	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.25618

230.9

[M+Na]+

541.23812

233.7

[M-H]-

517.24162

221.4

[M+NH4]+

536.28272

221.3

[M+K]+

557.21206

225.8

[M+H-H2O]+

501.24616

225.2

[M+HCOO]-

563.24710

225.0

[M+CH3COO]-

577.26275

228.5

[M+Na-2H]-

539.22357

218.7

[M]+

518.24835

214.2

[M]-

518.24945

214.2

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

Nsc626920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe