CID 165429810

Crotonyl-amp(1-)

Structural Information

Molecular Formula
C14H18N5O8P
SMILES
C/C=C/C(=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/C14H18N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4H2,1H3,(H,23,24)(H2,15,16,17)/b3-2+/t7-,10-,11-,14-/m1/s1
InChIKey
UNFTUPIAGYZQFW-YPPKKJEXSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0893 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09658 189.7
[M+Na]+ 438.07852 195.0
[M+NH4]+ 433.12312 189.3
[M+K]+ 454.05246 200.7
[M-H]- 414.08202 186.2
[M+Na-2H]- 436.06397 187.3
[M]+ 415.08875 188.4
[M]- 415.08985 188.4
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.