CID 6336745

94157-78-5

Structural Information

Molecular Formula
C33H26N6O17S4
SMILES
COC(=O)C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O)C3=CC(=C(C=C3)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H26N6O17S4/c1-55-33(43)29-28(37-36-16-6-9-18(10-7-16)57(44,45)13-12-56-60(52,53)54)32(42)39(38-29)17-8-11-21(23(14-17)58(46,47)48)35-22-15-24(59(49,50)51)27(34)26-25(22)30(40)19-4-2-3-5-20(19)31(26)41/h2-11,14-15,28,35H,12-13,34H2,1H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
CCBKSPVVHSGBBA-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[3-methoxycarbonyl-5-oxo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4H-pyrazol-1-yl]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.02374 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.03102 261.0
[M+Na]+ 929.01296 269.2
[M+NH4]+ 924.05756 266.1
[M+K]+ 944.98690 267.3
[M-H]- 905.01646 260.9
[M+Na-2H]- 926.99841 285.6
[M]+ 906.02319 264.6
[M]- 906.02429 264.6
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.