CID 457972

Nsc44652

Structural Information

Molecular Formula
C29H34N8O6S
SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)NC(=O)NSC5=CC=CC=C5)O
InChI
InChI=1S/C29H34N8O6S/c1-36(2)25-23-26(31-15-30-25)37(16-32-23)28-24(39)22(21(14-38)43-28)34-27(40)20(13-17-9-11-18(42-3)12-10-17)33-29(41)35-44-19-7-5-4-6-8-19/h4-12,15-16,20-22,24,28,38-39H,13-14H2,1-3H3,(H,34,40)(H2,33,35,41)/t20?,21-,22-,24-,28-/m1/s1
InChIKey
CKCKOHXJUYIKSC-VOLZRPRVSA-N
Compound name
N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)-2-(phenylsulfanylcarbamoylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.2322 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.23948 234.8
[M+Na]+ 645.22142 236.1
[M-H]- 621.22492 244.2
[M+NH4]+ 640.26602 232.6
[M+K]+ 661.19536 234.6
[M+H-H2O]+ 605.22946 225.2
[M+HCOO]- 667.23040 246.1
[M+CH3COO]- 681.24605 269.2
[M+Na-2H]- 643.20687 233.8
[M]+ 622.23165 240.6
[M]- 622.23275 240.6
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.