CID 156963433

Hapten

Structural Information

Molecular Formula
C26H26ClN5O3S
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

compound 2d structure
1
Annotation Hits

8082
References

0
Patents

523.1445 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.15178 222.3
[M+Na]+ 546.13372 235.8
[M+NH4]+ 541.17832 228.3
[M+K]+ 562.10766 232.2
[M-H]- 522.13722 231.0
[M+Na-2H]- 544.11917 226.4
[M]+ 523.14395 228.4
[M]- 523.14505 228.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.