CID 16131317

Einecs 268-733-0

Structural Information

Molecular Formula
C40H28ClN11O16S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=C(C=C(C=C3)NC4=CC(=C(C=C4)N=NC5=C(C=C6C=C(C(=C(C6=C5N)O)N=NC7=C(C=C(C=C7)[N+](=O)[O-])Cl)S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C40H28ClN11O16S3/c41-26-17-24(51(56)57)7-11-27(26)46-50-39-35(71(66,67)68)14-19-13-34(70(63,64)65)38(37(42)36(19)40(39)55)49-48-29-10-6-23(16-32(29)54)43-22-5-9-28(31(53)15-22)47-45-21-3-1-20(2-4-21)44-30-12-8-25(52(58)59)18-33(30)69(60,61)62/h1-18,43-44,53-55H,42H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
ZZHHEPKITYCYPQ-UHFFFAOYSA-N
Compound name
5-amino-3-[(2-chloro-4-nitrophenyl)diazenyl]-4-hydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]anilino]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1049.0566 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.0639 270.9
[M+Na]+ 1072.0458 283.3
[M-H]- 1048.0493 280.6
[M+NH4]+ 1067.0904 280.8
[M+K]+ 1088.0198 276.3
[M+H-H2O]+ 1032.0539 260.2
[M+HCOO]- 1094.0548 281.2
[M+CH3COO]- 1108.0705 283.3
[M+Na-2H]- 1070.0313 321.6
[M]+ 1049.0561 334.6
[M]- 1049.0571 334.6
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.