CID 54494592

61931-49-5

Structural Information

Molecular Formula
C40H29Cl2N15O19S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)NN=C4C(=CC5=CC(=C(C(=C5C4=O)N)N=NC6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC(=CC=C8)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,55H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)
InChIKey
JFPCUZYLBZHSHO-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-5-oxonaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

1284.9465 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1285.9538 286.1
[M+Na]+ 1307.9357 300.4
[M-H]- 1283.9392 288.8
[M+NH4]+ 1302.9803 292.2
[M+K]+ 1323.9097 284.9
[M+H-H2O]+ 1267.9438 275.8
[M+HCOO]- 1329.9447 292.3
[M+CH3COO]- 1343.9604 293.8
[M+Na-2H]- 1305.9212 305.4
[M]+ 1284.9460 323.2
[M]- 1284.9470 323.2
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.