CID 135853944

Einecs 277-434-4

Structural Information

Molecular Formula
C40H29Cl2N15O19S6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC=C(C=C8)S(=O)(=O)O)Cl)S(=O)(=O)O)N)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-1-7-22(8-2-18)77(59,60)61)52-39(50-35)46-20-5-11-24(26(15-20)79(65,66)67)54-56-32-28(81(71,72)73)13-17-14-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-12-6-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-3-9-23(10-4-19)78(62,63)64/h1-16,58H,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
IECPHCMTLBGNKY-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1284.9465 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1285.9538 265.8
[M+Na]+ 1307.9357 275.1
[M+NH4]+ 1302.9803 272.8
[M+K]+ 1323.9097 273.7
[M-H]- 1283.9392 269.4
[M+Na-2H]- 1305.9212 292.8
[M]+ 1284.9460 271.7
[M]- 1284.9470 271.7
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.