CID 16130547

1-(4-{[6-({4-[n-(6-{[4-(1,2-dicarboxyethyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))carbamoyl]phenyl}carbonylamino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)ethane-1,2-dicarboxylic acid

Structural Information

Molecular Formula
C48H36N6O18S2
SMILES
C1=CC(=CC=C1C(CC(=O)O)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)C(CC(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H36N6O18S2/c55-39(56)21-35(47(63)64)23-5-9-29(10-6-23)51-53-41-37(73(67,68)69)19-27-17-31(13-15-33(27)43(41)59)49-45(61)25-1-2-26(4-3-25)46(62)50-32-14-16-34-28(18-32)20-38(74(70,71)72)42(44(34)60)54-52-30-11-7-24(8-12-30)36(48(65)66)22-40(57)58/h1-20,35-36,59-60H,21-22H2,(H,49,61)(H,50,62)(H,55,56)(H,57,58)(H,63,64)(H,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
UMICBPIJWCCTAH-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[4-[[6-[[4-(1,2-dicarboxyethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1048.1527 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.1600 307.3
[M+Na]+ 1071.1419 316.1
[M-H]- 1047.1454 316.9
[M+NH4]+ 1066.1865 314.0
[M+K]+ 1087.1159 304.2
[M+H-H2O]+ 1031.1500 287.9
[M+HCOO]- 1093.1509 313.8
[M+CH3COO]- 1107.1666 315.4
[M+Na-2H]- 1069.1274 339.3
[M]+ 1048.1522 354.2
[M]- 1048.1532 354.2
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

patents stripe