CID 461790

Nsc627447

Structural Information

Molecular Formula
C35H52N10O10
SMILES
CCOC(=O)NC(=O)C1=CN(C(=O)NC1=O)CCN2CCN(CC2)C(=O)CCCCCCCCCCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI
InChI=1S/C35H52N10O10/c1-2-54-35(53)41-32(51)23-19-44(34(52)40-31(23)50)18-15-42-13-16-43(17-14-42)25(47)11-9-7-5-3-4-6-8-10-12-36-29-26-30(38-21-37-29)45(22-39-26)33-28(49)27(48)24(20-46)55-33/h19,21-22,24,27-28,33,46,48-49H,2-18,20H2,1H3,(H,36,37,38)(H,40,50,52)(H,41,51,53)/t24-,27-,28-,33-/m1/s1
InChIKey
SRFMWVMOIXLPID-PAGZJXIJSA-N
Compound name
ethyl N-[1-[2-[4-[11-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]undecanoyl]piperazin-1-yl]ethyl]-2,4-dioxopyrimidine-5-carbonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.3868 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.39408 251.5
[M+Na]+ 795.37602 253.2
[M-H]- 771.37952 238.9
[M+NH4]+ 790.42062 249.0
[M+K]+ 811.34996 245.0
[M+H-H2O]+ 755.38406 232.0
[M+HCOO]- 817.38500 250.2
[M+CH3COO]- 831.40065 253.6
[M+Na-2H]- 793.36147 248.4
[M]+ 772.38625 261.9
[M]- 772.38735 261.9
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.