CID 136601775

891857-92-4

Structural Information

Molecular Formula
C26H25N5O22S7
SMILES
C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)N=NC2=C(C=CC3=C(C(=C(C=C32)S(=O)(=O)O)N=NC4=C(C=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)O)N
InChI
InChI=1S/C26H25N5O22S7/c27-18-4-3-16-17(24(18)30-28-19-5-1-14(11-21(19)56(37,38)39)54(33,34)9-7-52-59(46,47)48)13-23(58(43,44)45)25(26(16)32)31-29-20-6-2-15(12-22(20)57(40,41)42)55(35,36)10-8-53-60(49,50)51/h1-6,11-13,32H,7-10,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)
InChIKey
MIXCCVNJWCPGNR-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3,8-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

982.9036 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.91088 251.6
[M+Na]+ 1005.8928 258.8
[M+NH4]+ 1000.9374 256.1
[M+K]+ 1021.8668 257.6
[M-H]- 981.89632 251.6
[M+Na-2H]- 1003.8783 277.4
[M]+ 982.90305 254.6
[M]- 982.90415 254.6
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

patents stripe