CID 16197252

Stn-nh(ch2)3nh(ch2)4nh-stn

Structural Information

Molecular Formula
C57H59N11O13
SMILES
CC1=C(C(=C(N=C1C(=O)NCCCCNCCCNC(=O)C2=NC(=C(C(=C2C)C3=C(C(=C(C=C3)OC)OC)O)N)C4=NC5=C(C=C4)C(=O)C(=C(C5=O)N)OC)C6=NC7=C(C=C6)C(=O)C(=C(C7=O)N)OC)N)C8=CC(=C(C=C8)OC)OC
InChI
InChI=1S/C57H59N11O13/c1-25-36(27-12-18-33(76-3)35(24-27)78-5)38(58)46(31-16-13-29-44(65-31)51(72)40(60)54(80-7)49(29)70)67-42(25)56(74)63-22-10-9-20-62-21-11-23-64-57(75)43-26(2)37(28-15-19-34(77-4)53(79-6)48(28)69)39(59)47(68-43)32-17-14-30-45(66-32)52(73)41(61)55(81-8)50(30)71/h12-19,24,62,69H,9-11,20-23,58-61H2,1-8H3,(H,63,74)(H,64,75)
InChIKey
FQVHTCBACVNLFK-UHFFFAOYSA-N
Compound name
5-amino-N-[4-[3-[[5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carbonyl]amino]propylamino]butyl]-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1105.4293 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.4366 321.5
[M+Na]+ 1128.4185 330.6
[M-H]- 1104.4220 320.6
[M+NH4]+ 1123.4631 325.1
[M+K]+ 1144.3925 315.9
[M+H-H2O]+ 1088.4266 304.0
[M+HCOO]- 1150.4275 324.7
[M+CH3COO]- 1164.4432 326.1
[M+Na-2H]- 1126.4040 349.0
[M]+ 1105.4288 356.6
[M]- 1105.4298 356.6
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

No patent data available for this compound.