CID 3034865

Einecs 270-014-1

Structural Information

Molecular Formula
C28H23N5O18S5
SMILES
C1=CC2=C(C(=C(C=C2C=C1N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)O)O
InChI
InChI=1S/C28H23N5O18S5/c29-19-11-17(53(39,40)41)8-14-10-23(55(45,46)47)26(28(36)24(14)19)32-30-15-1-3-18-13(7-15)9-22(54(42,43)44)25(27(18)35)33-31-20-4-2-16(12-21(20)34)52(37,38)6-5-51-56(48,49)50/h1-4,7-12,34-36H,5-6,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
PJNNTQNHAPWIMY-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[5-hydroxy-6-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.9642 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.97148 263.1
[M+Na]+ 899.95342 277.0
[M-H]- 875.95692 268.1
[M+NH4]+ 894.99802 270.2
[M+K]+ 915.92736 264.1
[M+H-H2O]+ 859.96146 253.7
[M+HCOO]- 921.96240 271.1
[M+CH3COO]- 935.97805 273.8
[M+Na-2H]- 897.93887 285.0
[M]+ 876.96365 299.6
[M]- 876.96475 299.6
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.