CID 385609

Ncichal_000024

Structural Information

Molecular Formula
C23H25N5O8S2
SMILES
CC1=CC(=CC=C1)NC(=O)CC(=O)N2C(=C(C(=N2)C)N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)C
InChI
InChI=1S/C23H25N5O8S2/c1-15-5-4-6-19(13-15)24-21(29)14-22(30)28-17(3)23(16(2)27-28)26-25-18-7-9-20(10-8-18)37(31,32)12-11-36-38(33,34)35/h4-10,13H,11-12,14H2,1-3H3,(H,24,29)(H,33,34,35)
InChIKey
QQEISRNIVNWPMJ-UHFFFAOYSA-N
Compound name
2-[4-[[3,5-dimethyl-1-[3-(3-methylanilino)-3-oxopropanoyl]pyrazol-4-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.11444 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.12172 230.2
[M+Na]+ 586.10366 234.6
[M-H]- 562.10716 238.4
[M+NH4]+ 581.14826 233.0
[M+K]+ 602.07760 230.7
[M+H-H2O]+ 546.11170 220.8
[M+HCOO]- 608.11264 242.2
[M+CH3COO]- 622.12829 253.3
[M+Na-2H]- 584.08911 233.2
[M]+ 563.11389 239.1
[M]- 563.11499 239.1
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.