CID 136146362

Einecs 303-569-6

Structural Information

Molecular Formula
C38H34N10O13S3
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=CC=C(C=C2)NC3=C(C=C(C=C3)N=NC4=C(C5=C(C(=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC=C(C=C6)[N+](=O)[O-])N)O)S(=O)(=O)O)O
InChI
InChI=1S/C38H34N10O13S3/c1-3-47(4-2)27-14-16-28(30(49)20-27)44-41-23-7-5-22(6-8-23)40-29-15-11-25(19-31(29)62(53,54)55)43-46-37-33(64(59,60)61)18-21-17-32(63(56,57)58)36(35(39)34(21)38(37)50)45-42-24-9-12-26(13-10-24)48(51)52/h5-20,40,49-50H,3-4,39H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
BOVPPDHJPIHWNR-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]anilino]-3-sulfophenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.1469 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.15418 288.1
[M+Na]+ 957.13612 300.3
[M-H]- 933.13962 295.4
[M+NH4]+ 952.18072 296.6
[M+K]+ 973.11006 291.3
[M+H-H2O]+ 917.14416 274.5
[M+HCOO]- 979.14510 296.7
[M+CH3COO]- 993.16075 298.7
[M+Na-2H]- 955.12157 329.4
[M]+ 934.14635 345.9
[M]- 934.14745 345.9
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.