CID 165361099

75284-37-6

Structural Information

Molecular Formula
C47H35N9O21S5
SMILES
CC1=C(C(=O)N(N1)C2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC(=C(C5=C4C=C(C=C5)S(=O)(=O)O)N=NC6=C(C=C7C=C(C=CC7=C6O)NC(=O)C)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC8=C(C=C(C=C8)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C47H35N9O21S5/c1-22-42(52-50-36-14-11-31(79(66,67)68)20-35(36)47(61)62)46(60)56(55-22)29-9-6-25(40(18-29)81(72,73)74)4-3-24-5-7-28(17-39(24)80(69,70)71)49-51-37-21-38(58)43(33-13-10-30(19-34(33)37)78(63,64)65)53-54-44-41(82(75,76)77)16-26-15-27(48-23(2)57)8-12-32(26)45(44)59/h3-21,55,58-59H,1-2H3,(H,48,57)(H,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)
InChIKey
YDMYLUBBYTZOOO-UHFFFAOYSA-N
Compound name
2-[[2-[4-[2-[4-[[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1221.055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.0623 314.6
[M+Na]+ 1244.0442 329.8
[M-H]- 1220.0477 322.9
[M+NH4]+ 1239.0888 322.6
[M+K]+ 1260.0182 315.6
[M+H-H2O]+ 1204.0523 302.5
[M+HCOO]- 1266.0532 322.1
[M+CH3COO]- 1280.0689 323.2
[M+Na-2H]- 1242.0297 336.3
[M]+ 1221.0545 357.8
[M]- 1221.0555 357.8
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.