CID 66553204

Jd-5037

Structural Information

Molecular Formula
C27H27Cl2N5O3S
SMILES
CC(C)[C@@H](C(=O)N)N=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C27H27Cl2N5O3S/c1-17(2)24(26(30)35)31-27(33-38(36,37)22-14-12-21(29)13-15-22)34-16-23(18-6-4-3-5-7-18)25(32-34)19-8-10-20(28)11-9-19/h3-15,17,23-24H,16H2,1-2H3,(H2,30,35)(H,31,33)/t23-,24+/m1/s1
InChIKey
GTCSIQFTNPTSLO-RPWUZVMVSA-N
Compound name
(2S)-2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

18
Patents

571.12115 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.12843 230.1
[M+Na]+ 594.11037 241.2
[M+NH4]+ 589.15497 234.6
[M+K]+ 610.08431 234.9
[M-H]- 570.11387 236.0
[M+Na-2H]- 592.09582 238.2
[M]+ 571.12060 234.1
[M]- 571.12170 234.1
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