CID 385042

Nsc675963

Structural Information

Molecular Formula
C54H54N4O15
SMILES
COC1=C(C=CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=C2OC)C3=C(C(=CC=C3)C(=O)O)OC)CCNC(=O)C4=CC=CC(=C4OC)C5=C(C(=CC=C5)C(=O)O)OC)C6=C(C(=CC=C6)C(=O)O)OC
InChI
InChI=1S/C54H54N4O15/c1-68-43-31(34-16-10-22-40(52(62)63)46(34)71-4)13-7-19-37(43)49(59)55-25-28-58(29-26-56-50(60)38-20-8-14-32(44(38)69-2)35-17-11-23-41(53(64)65)47(35)72-5)30-27-57-51(61)39-21-9-15-33(45(39)70-3)36-18-12-24-42(54(66)67)48(36)73-6/h7-24H,25-30H2,1-6H3,(H,55,59)(H,56,60)(H,57,61)(H,62,63)(H,64,65)(H,66,67)
InChIKey
IJQAKTXGGGZOSI-UHFFFAOYSA-N
Compound name
3-[3-[2-[bis[2-[[3-(3-carboxy-2-methoxyphenyl)-2-methoxybenzoyl]amino]ethyl]amino]ethylcarbamoyl]-2-methoxyphenyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

998.3586 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.36588 312.2
[M+Na]+ 1021.3478 320.4
[M-H]- 997.35132 319.7
[M+NH4]+ 1016.3924 317.7
[M+K]+ 1037.3218 305.6
[M+H-H2O]+ 981.35586 290.8
[M+HCOO]- 1043.3568 317.6
[M+CH3COO]- 1057.3725 319.5
[M+Na-2H]- 1019.3333 344.2
[M]+ 998.35805 352.9
[M]- 998.35915 352.9
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.