CID 3003368

(2-(3-indolyl)-1s-methylcarbamonyl-ethyl)-phosphoramidic acid mono-(2,3-deoxyadenosyl) ester

Structural Information

Molecular Formula
C22H27N8O5P
SMILES
CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NP(=O)(O)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C22H27N8O5P/c1-24-22(31)17(8-13-9-25-16-5-3-2-4-15(13)16)29-36(32,33)34-10-14-6-7-18(35-14)30-12-28-19-20(23)26-11-27-21(19)30/h2-5,9,11-12,14,17-18,25H,6-8,10H2,1H3,(H,24,31)(H2,23,26,27)(H2,29,32,33)/t14-,17-,18+/m0/s1
InChIKey
CBUJFKYVBOYMOJ-JCGIZDLHSA-N
Compound name
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.1842 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19148 206.6
[M+Na]+ 537.17342 208.9
[M-H]- 513.17692 211.1
[M+NH4]+ 532.21802 209.2
[M+K]+ 553.14736 207.9
[M+H-H2O]+ 497.18146 195.4
[M+HCOO]- 559.18240 225.2
[M+CH3COO]- 573.19805 244.4
[M+Na-2H]- 535.15887 205.3
[M]+ 514.18365 207.7
[M]- 514.18475 207.7
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.