CID 136075996

71873-48-8

Structural Information

Molecular Formula
C42H29N7O14S4
SMILES
CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC=C(C4=CC=CC=C43)N=NC5=C6C=C(C=CC6=C(C=C5)N=NC7=CC8=C(C=C(C=C8C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C42H29N7O14S4/c1-22(50)43-25-8-6-24-17-40(67(61,62)63)41(42(51)33(24)18-25)49-48-36-13-12-35(29-4-2-3-5-30(29)36)46-47-38-15-14-37(31-11-10-27(20-34(31)38)64(52,53)54)45-44-26-9-7-23-16-28(65(55,56)57)21-39(32(23)19-26)66(58,59)60/h2-21,51H,1H3,(H,43,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
UKGMENNFMIENRB-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(7-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

983.06555 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.07283 297.9
[M+Na]+ 1006.0548 313.0
[M-H]- 982.05827 304.6
[M+NH4]+ 1001.0994 306.2
[M+K]+ 1022.0287 299.5
[M+H-H2O]+ 966.06281 285.2
[M+HCOO]- 1028.0638 306.3
[M+CH3COO]- 1042.0794 308.0
[M+Na-2H]- 1004.0402 322.3
[M]+ 983.06500 347.3
[M]- 983.06610 347.3
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.