CID 165429817

A (2e)-2-fatty-enoyl-amp

Structural Information

Molecular Formula
C13H16N5O8P
SMILES
C=CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H16N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h2,4-6,9-10,13,20-21H,1,3H2,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
InChIKey
LCUQRIFDXGAFLM-ZRFIDHNTSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.07364 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.08092 184.9
[M+Na]+ 424.06286 191.1
[M-H]- 400.06636 184.3
[M+NH4]+ 419.10746 191.1
[M+K]+ 440.03680 191.0
[M+H-H2O]+ 384.07090 175.1
[M+HCOO]- 446.07184 202.8
[M+CH3COO]- 460.08749 215.9
[M+Na-2H]- 422.04831 183.3
[M]+ 401.07309 188.0
[M]- 401.07419 188.0
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.