CID 45789558

Hqoaperyjjdnfi-knidxhgmsa-j

Structural Information

Molecular Formula
C27H22N4O18S4
SMILES
COC(=O)C1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)/C=C/C=C/C=C\3/C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)OC
InChI
InChI=1S/C27H22N4O18S4/c1-48-26(34)22-16(24(32)30(28-22)18-12-14(50(36,37)38)8-10-20(18)52(42,43)44)6-4-3-5-7-17-23(27(35)49-2)29-31(25(17)33)19-13-15(51(39,40)41)9-11-21(19)53(45,46)47/h3-13,28H,1-2H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b5-3+,6-4+,17-7-
InChIKey
VJPMXTNCNXWEJN-NXQXMRSOSA-N
Compound name
2-[4-[(1E,3E,5Z)-5-[1-(2,5-disulfophenyl)-3-methoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.9812 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.98848 213.0
[M+Na]+ 840.97042 225.2
[M-H]- 816.97392 214.5
[M+NH4]+ 836.01502 217.7
[M+K]+ 856.94436 210.7
[M+H-H2O]+ 800.97846 200.6
[M+HCOO]- 862.97940 219.8
[M+CH3COO]- 876.99505 223.8
[M+Na-2H]- 838.95587 217.4
[M]+ 817.98065 235.8
[M]- 817.98175 235.8
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.