CID 5496372

Cf1710

Structural Information

Molecular Formula
C24H29BrN7O5P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=C(C=C5)Br
InChI
InChI=1S/C24H29BrN7O5P/c1-14(23(33)35-2)31-38(34,37-19-9-4-16(25)5-10-19)36-12-15-3-8-18(11-15)32-13-27-20-21(28-17-6-7-17)29-24(26)30-22(20)32/h3-5,8-10,13-15,17-18H,6-7,11-12H2,1-2H3,(H,31,34)(H3,26,28,29,30)/t14-,15+,18-,38?/m0/s1
InChIKey
YMRKCRICNUXWIV-JCICXLIHSA-N
Compound name
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.1151 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.12238 228.6
[M+Na]+ 628.10432 235.2
[M-H]- 604.10782 238.5
[M+NH4]+ 623.14892 229.2
[M+K]+ 644.07826 223.4
[M+H-H2O]+ 588.11236 223.4
[M+HCOO]- 650.11330 248.7
[M+CH3COO]- 664.12895 257.2
[M+Na-2H]- 626.08977 226.7
[M]+ 605.11455 250.8
[M]- 605.11565 250.8
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.