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

43
Patents

972.04956 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.05684 295.1
[M+Na]+ 995.03878 310.3
[M-H]- 971.04228 301.7
[M+NH4]+ 990.08338 303.3
[M+K]+ 1011.0127 297.1
[M+H-H2O]+ 955.04682 282.4
[M+HCOO]- 1017.0478 303.4
[M+CH3COO]- 1031.0634 305.3
[M+Na-2H]- 993.02423 318.2
[M]+ 972.04901 342.5
[M]- 972.05011 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.