CID 16728423

L-cd4a 5'-o-[3-carboxylic ethyl ester phenyl methyl-l-alaninyl]phosphate

Structural Information

Molecular Formula
C24H29N6O7P
SMILES
C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C[C@@H](C=C1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC(=C4)CCC(=O)O
InChI
InChI=1S/C24H29N6O7P/c1-15(24(33)35-2)29-38(34,37-19-5-3-4-16(11-19)7-9-20(31)32)36-12-17-6-8-18(10-17)30-14-28-21-22(25)26-13-27-23(21)30/h3-6,8,11,13-15,17-18H,7,9-10,12H2,1-2H3,(H,29,34)(H,31,32)(H2,25,26,27)/t15-,17-,18+,38?/m0/s1
InChIKey
JLCGJIDHNCFVRE-ZLDBEVQZSA-N
Compound name
3-[3-[[(1R,4S)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.18353 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.19081 218.0
[M+Na]+ 567.17275 219.2
[M-H]- 543.17625 221.9
[M+NH4]+ 562.21735 219.6
[M+K]+ 583.14669 218.7
[M+H-H2O]+ 527.18079 205.1
[M+HCOO]- 589.18173 237.6
[M+CH3COO]- 603.19738 250.1
[M+Na-2H]- 565.15820 214.8
[M]+ 544.18298 222.5
[M]- 544.18408 222.5
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.