CID 474654

5'-palmitic acid amide-3'-deoxy-a(2',5'-)3'-deoxy-a(2'.5'-)3'-deoxy-a

Structural Information

Molecular Formula
C46H68N16O13P2
SMILES
CCCCCCCCCCCCCCCC(=O)NCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OCC4CC(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7CC(C(O7)N8C=NC9=C(N=CN=C98)N)O
InChI
InChI=1S/C46H68N16O13P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-34(64)50-19-28-17-32(45(71-28)61-26-58-36-39(48)52-23-55-42(36)61)74-77(67,68)70-21-30-18-33(46(73-30)62-27-59-37-40(49)53-24-56-43(37)62)75-76(65,66)69-20-29-16-31(63)44(72-29)60-25-57-35-38(47)51-22-54-41(35)60/h22-33,44-46,63H,2-21H2,1H3,(H,50,64)(H,65,66)(H,67,68)(H2,47,51,54)(H2,48,52,55)(H2,49,53,56)
InChIKey
XHSFYJMKSWECRR-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[(hexadecanoylamino)methyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1114.4626 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.4699 271.6
[M+Na]+ 1137.4518 278.7
[M-H]- 1113.4553 261.4
[M+NH4]+ 1132.4964 271.5
[M+K]+ 1153.4258 279.4
[M+H-H2O]+ 1097.4599 257.6
[M+HCOO]- 1159.4608 271.8
[M+CH3COO]- 1173.4765 274.1
[M+Na-2H]- 1135.4373 254.8
[M]+ 1114.4621 281.6
[M]- 1114.4631 281.6
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.