CID 112550

63059-65-4

Structural Information

Molecular Formula
C31H33N3O8S2
SMILES
CC1=NN(C(=O)C1=C2CC(CC(=C2)C=CC=C3N(C4=CC=CC=C4O3)CCCS(=O)(=O)O)(C)C)C5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C31H33N3O8S2/c1-21-29(30(35)34(32-21)24-12-14-25(15-13-24)44(39,40)41)23-18-22(19-31(2,3)20-23)8-6-11-28-33(16-7-17-43(36,37)38)26-9-4-5-10-27(26)42-28/h4-6,8-15,18H,7,16-17,19-20H2,1-3H3,(H,36,37,38)(H,39,40,41)
InChIKey
JEBBXXFVVHQLAN-UHFFFAOYSA-N
Compound name
4-[4-[5,5-dimethyl-3-[3-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]cyclohex-2-en-1-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.1709 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.17818 245.3
[M+Na]+ 662.16012 253.3
[M+NH4]+ 657.20472 247.2
[M+K]+ 678.13406 248.3
[M-H]- 638.16362 246.7
[M+Na-2H]- 660.14557 248.3
[M]+ 639.17035 247.5
[M]- 639.17145 247.5
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.