CID 12116443

607724-40-3

Structural Information

Molecular Formula
C22H24N6O18S6
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2N)S(=O)(=O)O)N=NC3=C(C=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C22H24N6O18S6/c23-20-17(27-26-16-6-5-15(11-18(16)49(33,34)35)48(31,32)10-8-46-52(42,43)44)12-19(50(36,37)38)21(24)22(20)28-25-13-1-3-14(4-2-13)47(29,30)9-7-45-51(39,40)41/h1-6,11-12H,7-10,23-24H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
SNDUQUAVRMNCOQ-UHFFFAOYSA-N
Compound name
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

851.94714 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.95442 239.3
[M+Na]+ 874.93636 246.4
[M+NH4]+ 869.98096 243.7
[M+K]+ 890.91030 243.9
[M-H]- 850.93986 238.3
[M+Na-2H]- 872.92181 265.5
[M]+ 851.94659 242.0
[M]- 851.94769 242.0
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