CID 135666634

Einecs 300-644-5

Structural Information

Molecular Formula
C27H27N5O20S6
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)N)O
InChI
InChI=1S/C27H27N5O20S6/c1-50-20-7-6-18(54(36,37)11-9-52-58(47,48)49)14-19(20)30-32-26-22(56(41,42)43)13-15-12-21(55(38,39)40)25(24(28)23(15)27(26)33)31-29-16-2-4-17(5-3-16)53(34,35)10-8-51-57(44,45)46/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
ZUALWZZTVZJCFI-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

44
Patents

932.95734 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.96462 251.4
[M+Na]+ 955.94656 264.6
[M-H]- 931.95006 256.6
[M+NH4]+ 950.99116 258.2
[M+K]+ 971.92050 251.3
[M+H-H2O]+ 915.95460 243.7
[M+HCOO]- 977.95554 259.4
[M+CH3COO]- 991.97119 262.2
[M+Na-2H]- 953.93201 273.5
[M]+ 932.95679 284.3
[M]- 932.95789 284.3
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

patents stripe