CID 16131297

Dtxsid20868083

Structural Information

Molecular Formula
C40H27ClN10O13S2
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=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)[N+](=O)[O-])Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C40H27ClN10O13S2/c41-30-19-27(50(55)56)8-13-31(30)46-49-39-38(66(62,63)64)16-21-15-26(5-10-29(21)40(39)54)45-48-33-12-7-25(18-36(33)53)42-24-6-11-32(35(52)17-24)47-44-23-3-1-22(2-4-23)43-34-14-9-28(51(57)58)20-37(34)65(59,60)61/h1-20,42-43,52-54H,(H,59,60,61)(H,62,63,64)
InChIKey
ZTSLDFZAIZMWHA-UHFFFAOYSA-N
Compound name
3-[(2-chloro-4-nitrophenyl)diazenyl]-4-hydroxy-7-[[2-hydroxy-4-[3-hydroxy-4-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]anilino]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.0889 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.09618 256.9
[M+Na]+ 977.07812 269.1
[M-H]- 953.08162 265.6
[M+NH4]+ 972.12272 266.7
[M+K]+ 993.05206 262.1
[M+H-H2O]+ 937.08616 244.7
[M+HCOO]- 999.08710 267.5
[M+CH3COO]- 1013.1028 270.1
[M+Na-2H]- 975.06357 307.7
[M]+ 954.08835 323.1
[M]- 954.08945 323.1
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.