CID 466372

Chembl409699

Structural Information

Molecular Formula
C26H35N3O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)C
InChI
InChI=1S/C26H35N3O5S2/c1-21-7-11-25(12-8-21)35(31,32)28-17-5-15-27(24(4)30)16-6-18-29(20-23(3)19-28)36(33,34)26-13-9-22(2)10-14-26/h7-14H,3,5-6,15-20H2,1-2,4H3
InChIKey
VAXVKXWVJVLSLV-UHFFFAOYSA-N
Compound name
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

533.20184 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.20912 219.9
[M+Na]+ 556.19106 223.9
[M-H]- 532.19456 222.1
[M+NH4]+ 551.23566 218.9
[M+K]+ 572.16500 217.9
[M+H-H2O]+ 516.19910 214.1
[M+HCOO]- 578.20004 219.2
[M+CH3COO]- 592.21569 235.4
[M+Na-2H]- 554.17651 216.7
[M]+ 533.20129 215.8
[M]- 533.20239 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.