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 249.8
[M+Na]+ 662.16012 255.7
[M-H]- 638.16362 257.1
[M+NH4]+ 657.20472 251.3
[M+K]+ 678.13406 250.1
[M+H-H2O]+ 622.16816 244.8
[M+HCOO]- 684.16910 249.7
[M+CH3COO]- 698.18475 254.7
[M+Na-2H]- 660.14557 247.7
[M]+ 639.17035 254.7
[M]- 639.17145 254.7
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.