CID 514387

Cf1750

Structural Information

Molecular Formula
C32H35N8O5P
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NP(=O)(OC[C@H]3C[C@H](C=C3)N4C=NC5=C(N=C(N=C54)N)NC6CC6)OC7=CC=CC=C7
InChI
InChI=1S/C32H35N8O5P/c1-43-31(41)27(16-21-17-34-26-10-6-5-9-25(21)26)39-46(42,45-24-7-3-2-4-8-24)44-18-20-11-14-23(15-20)40-19-35-28-29(36-22-12-13-22)37-32(33)38-30(28)40/h2-11,14,17,19-20,22-23,27,34H,12-13,15-16,18H2,1H3,(H,39,42)(H3,33,36,37,38)/t20-,23+,27+,46?/m1/s1
InChIKey
DMRHWJASMDZXPQ-DCVYKIGKSA-N
Compound name
methyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.2468 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25408 225.9
[M+Na]+ 665.23602 228.1
[M-H]- 641.23952 235.9
[M+NH4]+ 660.28062 220.8
[M+K]+ 681.20996 222.8
[M+H-H2O]+ 625.24406 215.8
[M+HCOO]- 687.24500 245.9
[M+CH3COO]- 701.26065 229.7
[M+Na-2H]- 663.22147 223.6
[M]+ 642.24625 230.6
[M]- 642.24735 230.6
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.