CID 116656

36596-36-8

Structural Information

Molecular Formula
C41H28N6O15S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC6=C(C=C5)C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC8=C(C=C7)C=C(C=C8)S(=O)(=O)O)O
InChI
InChI=1S/C41H28N6O15S4/c48-39-33-11-7-27(15-25(33)19-35(65(57,58)59)37(39)46-44-29-5-1-23-17-31(63(51,52)53)9-3-21(23)13-29)42-41(50)43-28-8-12-34-26(16-28)20-36(66(60,61)62)38(40(34)49)47-45-30-6-2-24-18-32(64(54,55)56)10-4-22(24)14-30/h1-20,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
UPTHZACOSZQKJN-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

972.04956 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.056836 295.1
[M+Na]+ 995.038778 310.3
[M-H]- 971.042284 301.7
[M+NH4]+ 990.083383 303.3
[M+K]+ 1011.012718 297.1
[M+H-H2O]+ 955.046820 282.4
[M+HCOO]- 1017.047761 303.4
[M+CH3COO]- 1031.063411 305.3
[M+Na-2H]- 993.024226 318.2
[M]+ 972.04901142 342.5
[M]- 972.05010858 342.5
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.