CID 136033685

71617-68-0

Structural Information

Molecular Formula
C28H23N5O21S6
SMILES
C1=CC2=C(C(=C(C=C2C=C1N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C28H23N5O21S6/c29-24-20(57(42,43)44)11-19(56(39,40)41)16-3-4-17(28(36)23(16)24)31-30-13-1-2-15-12(7-13)8-21(58(45,46)47)25(26(15)34)33-32-18-9-14(10-22(27(18)35)59(48,49)50)55(37,38)6-5-54-60(51,52)53/h1-4,7-11,34-36H,5-6,29H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
QSEPLIQXYQNNAK-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-6-[[5-hydroxy-6-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.92096 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.92824 251.2
[M+Na]+ 979.91018 258.9
[M+NH4]+ 974.95478 256.2
[M+K]+ 995.88412 257.9
[M-H]- 955.91368 251.5
[M+Na-2H]- 977.89563 278.5
[M]+ 956.92041 254.7
[M]- 956.92151 254.7
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.