CID 166336

72829-40-4

Structural Information

Molecular Formula
C39H32N14O15S4
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)N=NC5=C(C=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)NC(=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H32N14O15S4/c40-37(54)44-33-17-23(5-13-29(33)50-52-31-15-7-25(19-35(31)71(63,64)65)48-46-21-1-9-27(10-2-21)69(57,58)59)42-39(56)43-24-6-14-30(34(18-24)45-38(41)55)51-53-32-16-8-26(20-36(32)72(66,67)68)49-47-22-3-11-28(12-4-22)70(60,61)62/h1-20H,(H3,40,44,54)(H3,41,45,55)(H2,42,43,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
PPQXULOUAFNRNS-UHFFFAOYSA-N
Compound name
2-[[2-(carbamoylamino)-4-[[3-(carbamoylamino)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1064.1055 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.1128 317.6
[M+Na]+ 1087.0947 327.1
[M-H]- 1063.0982 324.6
[M+NH4]+ 1082.1393 324.1
[M+K]+ 1103.0687 320.2
[M+H-H2O]+ 1047.1028 301.4
[M+HCOO]- 1109.1037 323.2
[M+CH3COO]- 1123.1194 324.2
[M+Na-2H]- 1085.0802 353.1
[M]+ 1064.1050 363.4
[M]- 1064.1060 363.4
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.