CID 16133958

Streptonigrin dimer

Structural Information

Molecular Formula
C60H66N12O14
SMILES
CC1=C(C(=C(N=C1C(=O)NCCCNCCCCNCCCNC(=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=C(C(=C(C=C8)OC)OC)O
InChI
InChI=1S/C60H66N12O14/c1-27-37(29-15-19-35(81-3)55(83-5)49(29)73)39(61)47(33-17-13-31-45(69-33)53(77)41(63)57(85-7)51(31)75)71-43(27)59(79)67-25-11-23-65-21-9-10-22-66-24-12-26-68-60(80)44-28(2)38(30-16-20-36(82-4)56(84-6)50(30)74)40(62)48(72-44)34-18-14-32-46(70-34)54(78)42(64)58(86-8)52(32)76/h13-20,65-66,73-74H,9-12,21-26,61-64H2,1-8H3,(H,67,79)(H,68,80)
InChIKey
NDTGMUVNTAUSIR-UHFFFAOYSA-N
Compound name
5-amino-N-[3-[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]butylamino]propyl]-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1178.4822 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.4895 333.9
[M+Na]+ 1201.4714 342.1
[M-H]- 1177.4749 333.0
[M+NH4]+ 1196.5160 337.1
[M+K]+ 1217.4454 328.7
[M+H-H2O]+ 1161.4795 316.4
[M+HCOO]- 1223.4804 336.3
[M+CH3COO]- 1237.4961 337.4
[M+Na-2H]- 1199.4569 363.3
[M]+ 1178.4817 366.6
[M]- 1178.4827 366.6
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.