CID 165466

6410-47-5

Structural Information

Molecular Formula
C41H30N12O15S2
SMILES
CC1=NN(C(=O)C1C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4C(=NN(C4=O)N=NC5=C6C=CC(=CC6=C(C=C5O)S(=O)(=O)O)[N+](=O)[O-])C)N=NC7=C8C=CC(=CC8=C(C=C7O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C41H30N12O15S2/c1-19-35(39(56)50(46-19)48-44-37-27-13-11-25(52(59)60)15-29(27)33(17-31(37)54)69(63,64)65)21-3-7-23(8-4-21)42-41(58)43-24-9-5-22(6-10-24)36-20(2)47-51(40(36)57)49-45-38-28-14-12-26(53(61)62)16-30(28)34(18-32(38)55)70(66,67)68/h3-18,35-36,54-55H,1-2H3,(H2,42,43,58)(H,63,64,65)(H,66,67,68)
InChIKey
ROASLCLZZKHERS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[4-[[4-[1-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

994.1395 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.14678 263.7
[M+Na]+ 1017.1287 275.7
[M-H]- 993.13222 269.5
[M+NH4]+ 1012.1733 272.3
[M+K]+ 1033.1027 268.9
[M+H-H2O]+ 977.13676 251.1
[M+HCOO]- 1039.1377 272.8
[M+CH3COO]- 1053.1534 275.2
[M+Na-2H]- 1015.1142 299.1
[M]+ 994.13895 326.3
[M]- 994.14005 326.3
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.