CID 131116

Kt2-962

Structural Information

Molecular Formula
C23H26ClNO5S2
SMILES
CC(C)C1=CC=C2C(=C(C=C2S(=O)(=O)O)CCCCNS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1
InChI
InChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30)
InChIKey
ONMQCKPUEFDWIX-UHFFFAOYSA-N
Compound name
3-[4-[(4-chlorophenyl)sulfonylamino]butyl]-6-propan-2-ylazulene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

60
Patents

495.0941 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.10138 220.3
[M+Na]+ 518.08332 226.0
[M-H]- 494.08682 227.3
[M+NH4]+ 513.12792 230.1
[M+K]+ 534.05726 224.9
[M+H-H2O]+ 478.09136 215.1
[M+HCOO]- 540.09230 225.5
[M+CH3COO]- 554.10795 231.9
[M+Na-2H]- 516.06877 220.1
[M]+ 495.09355 226.3
[M]- 495.09465 226.3
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

patents stripe