CID 135456606

Nf506

Structural Information

Molecular Formula
C49H34N8O21S6
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC4=C(N3)C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C7=NC8=C(N7)C=CC(=C8)C(=O)NC9=C1C(=CC(=CC1=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C49H34N8O21S6/c58-47(56-35-11-13-39(81(67,68)69)31-19-29(79(61,62)63)21-41(43(31)35)83(73,74)75)25-7-9-33-37(17-25)54-45(52-33)23-3-1-5-27(15-23)50-49(60)51-28-6-2-4-24(16-28)46-53-34-10-8-26(18-38(34)55-46)48(59)57-36-12-14-40(82(70,71)72)32-20-30(80(64,65)66)22-42(44(32)36)84(76,77)78/h1-22H,(H,52,54)(H,53,55)(H,56,58)(H,57,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKey
GOMOTTHLHVYHFR-UHFFFAOYSA-N
Compound name
8-[[2-[3-[[3-[5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1262.0162 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1263.0235 295.5
[M+Na]+ 1285.0054 312.9
[M-H]- 1261.0089 303.0
[M+NH4]+ 1280.0500 304.0
[M+K]+ 1300.9794 299.3
[M+H-H2O]+ 1245.0135 284.8
[M+HCOO]- 1307.0144 303.9
[M+CH3COO]- 1321.0301 305.2
[M+Na-2H]- 1282.9909 306.8
[M]+ 1262.0157 340.4
[M]- 1262.0167 340.4
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

No patent data available for this compound.