PubChemLite - Hapten (C26H26ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)C(=O)C5CC5)C(=N1)C6=C(C=C(C=C6)CCC(=O)O)Cl)C

InChI

InChI=1S/C26H26ClN5O3S/c1-13-24-30-29-14(2)32(24)26-22(18-9-10-31(12-20(18)36-26)25(35)16-5-6-16)23(28-13)17-7-3-15(11-19(17)27)4-8-21(33)34/h3,7,11,13,16H,4-6,8-10,12H2,1-2H3,(H,33,34)

InChIKey

TZLVPZHFTNILRH-UHFFFAOYSA-N

Compound name

3-[3-chloro-4-[14-(cyclopropanecarbonyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-9-yl]phenyl]propanoic acid

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]+	524.15178	223.5
[M+Na]+	546.13372	234.7
[M-H]-	522.13722	230.2
[M+NH4]+	541.17832	226.3
[M+K]+	562.10766	229.2
[M+H-H2O]+	506.14176	214.9
[M+HCOO]-	568.14270	225.9
[M+CH3COO]-	582.15835	229.3
[M+Na-2H]-	544.11917	216.6
[M]+	523.14395	230.0
[M]-	523.14505	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.15178

223.5

[M+Na]+

546.13372

234.7

[M-H]-

522.13722

230.2

[M+NH4]+

541.17832

226.3

[M+K]+

562.10766

229.2

[M+H-H2O]+

506.14176

214.9

[M+HCOO]-

568.14270

225.9

[M+CH3COO]-

582.15835

229.3

[M+Na-2H]-

544.11917

216.6

[M]+

523.14395

230.0

[M]-

523.14505

230.0

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

Hapten

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe