CID 135451122

2,7-naphthalenedisulfonic acid, 4-amino-3,6-bis((5-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)azo)-5-hydroxy-, hexasodium salt

Structural Information

Molecular Formula
C40H29Cl2N15O19S6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=CC(=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
InChI
InChI=1S/C40H29Cl2N15O19S6/c41-35-48-37(44-18-1-7-22(8-2-18)77(59,60)61)52-39(50-35)46-20-5-11-26(79(65,66)67)24(15-20)54-56-32-28(81(71,72)73)13-17-14-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-16-21(6-12-27(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
CNEBUYHKBJICLU-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[5-[[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

2
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 288.4
[M+Na]+ 1307.9357 303.1
[M-H]- 1283.9392 291.3
[M+NH4]+ 1302.9803 294.7
[M+K]+ 1323.9097 287.2
[M+H-H2O]+ 1267.9438 278.1
[M+HCOO]- 1329.9447 294.7
[M+CH3COO]- 1343.9604 296.1
[M+Na-2H]- 1305.9212 307.4
[M]+ 1284.9460 326.3
[M]- 1284.9470 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

patents stripe