CID 135570921

85959-30-4

Structural Information

Molecular Formula
C28H29N5O20S6
SMILES
CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)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/C28H29N5O20S6/c1-15-11-19(20(51-2)14-21(15)55(37,38)10-8-53-59(48,49)50)31-33-27-23(57(42,43)44)13-16-12-22(56(39,40)41)26(25(29)24(16)28(27)34)32-30-17-3-5-18(6-4-17)54(35,36)9-7-52-58(45,46)47/h3-6,11-14,34H,7-10,29H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
OMXJQNIVFPWVOO-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

946.973 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.98028 252.9
[M+Na]+ 969.96222 266.4
[M-H]- 945.96572 258.4
[M+NH4]+ 965.00682 259.8
[M+K]+ 985.93616 252.7
[M+H-H2O]+ 929.97026 245.5
[M+HCOO]- 991.97120 261.0
[M+CH3COO]- 1005.9869 263.8
[M+Na-2H]- 967.94767 275.7
[M]+ 946.97245 286.2
[M]- 946.97355 286.2
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