CID 451869

104869-24-1

Structural Information

Molecular Formula
C53H44N6O23S6
SMILES
CCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)CC
InChI
InChI=1S/C53H44N6O23S6/c1-3-27-11-13-31(51(62)56-39-15-17-43(85(71,72)73)37-23-35(83(65,66)67)25-45(47(37)39)87(77,78)79)21-41(27)58-49(60)29-7-5-9-33(19-29)54-53(64)55-34-10-6-8-30(20-34)50(61)59-42-22-32(14-12-28(42)4-2)52(63)57-40-16-18-44(86(74,75)76)38-24-36(84(68,69)70)26-46(48(38)40)88(80,81)82/h5-26H,3-4H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)
InChIKey
KBQABDQPBFVZJV-UHFFFAOYSA-N
Compound name
8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

1324.0782 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.0855 315.3
[M+Na]+ 1347.0674 329.8
[M-H]- 1323.0709 326.7
[M+NH4]+ 1342.1120 323.9
[M+K]+ 1363.0414 315.2
[M+H-H2O]+ 1307.0755 303.8
[M+HCOO]- 1369.0764 323.5
[M+CH3COO]- 1383.0921 324.4
[M+Na-2H]- 1345.0529 342.2
[M]+ 1324.0777 359.6
[M]- 1324.0787 359.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe