CID 16197430

1,3-dimethyl-7-(2-{20,24,40-tris[2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))ethoxy]-8,16,28,36-tetraazaheptacyclo[35.3.1.1<3,7>.1<10,14>.1<17,21>.1<23,27>.1<30,34>]hexatetraconta-1(40),3(42),4,6,8,10(43),11,13,15,17(44),18,20,23(45),24,26,28,30,32,34(46),35,37(41),38-docosaen-4-yloxy}ethyl)-1,3,7-trihydropurine-2,6-dione

Structural Information

Molecular Formula
C78H72N20O12
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC3=C4CC5=C(C=CC(=C5)N=CC6=CC(=CC=C6)C=NC7=CC(=C(C=C7)OCCN8C=NC9=C8C(=O)N(C(=O)N9C)C)CC1=C(C=CC(=C1)N=CC1=CC=CC(=C1)C=NC(=C4)C=C3)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C78H72N20O12/c1-87-67-63(71(99)91(5)75(87)103)95(43-83-67)23-27-107-59-19-15-55-35-51(59)33-52-36-56(16-20-60(52)108-28-24-96-44-84-68-64(96)72(100)92(6)76(104)88(68)2)80-40-49-13-10-14-50(32-49)42-82-58-18-22-62(110-30-26-98-46-86-70-66(98)74(102)94(8)78(106)90(70)4)54(38-58)34-53-37-57(81-41-48-12-9-11-47(31-48)39-79-55)17-21-61(53)109-29-25-97-45-85-69-65(97)73(101)93(7)77(105)89(69)3/h9-22,31-32,35-46H,23-30,33-34H2,1-8H3
InChIKey
MEMQKECYBCWUJN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[[20,24,40-tris[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]-8,16,28,36-tetrazaheptacyclo[35.3.1.13,7.110,14.117,21.123,27.130,34]hexatetraconta-1(40),3,5,7(46),8,10(45),11,13,15,17(44),18,20,23,25,27(43),28,30,32,34(42),35,37(41),38-docosaen-4-yl]oxy]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1480.5638 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1481.5711 226.4
[M+Na]+ 1503.5530 240.1
[M-H]- 1479.5565 218.6
[M+NH4]+ 1498.5976 229.1
[M+K]+ 1519.5270 220.8
[M+H-H2O]+ 1463.5611 215.5
[M+HCOO]- 1525.5620 230.7
[M+CH3COO]- 1539.5777 233.3
[M+Na-2H]- 1501.5385 217.7
[M]+ 1480.5633 254.9
[M]- 1480.5643 254.9
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.