CID 135853588

70833-46-4

Structural Information

Molecular Formula
C42H43N11O9S2
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N(CC)CC)O)N)O)O
InChI
InChI=1S/C42H43N11O9S2/c1-5-52(6-2)30-17-19-32(34(54)23-30)48-44-26-9-13-28(14-10-26)46-50-40-36(63(57,58)59)21-25-22-37(64(60,61)62)41(42(56)38(25)39(40)43)51-47-29-15-11-27(12-16-29)45-49-33-20-18-31(24-35(33)55)53(7-3)8-4/h9-24,54-56H,5-8,43H2,1-4H3,(H,57,58,59)(H,60,61,62)
InChIKey
RXZWVPMBCATFAR-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

909.2687 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.27598 308.1
[M+Na]+ 932.25792 319.1
[M-H]- 908.26142 312.8
[M+NH4]+ 927.30252 314.8
[M+K]+ 948.23186 310.0
[M+H-H2O]+ 892.26596 290.9
[M+HCOO]- 954.26690 314.5
[M+CH3COO]- 968.28255 316.1
[M+Na-2H]- 930.24337 344.5
[M]+ 909.26815 358.0
[M]- 909.26925 358.0
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.