CID 443199

4-(cytidine 5'-diphospho)-2-c-methyl-d-erythritol

Structural Information

Molecular Formula
C14H25N3O14P2
SMILES
C[C@](CO)([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O
InChI
InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1
InChIKey
YFAUKWZNPVBCFF-XHIBXCGHSA-N
Compound name
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

848
Patents

521.0812 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.08848 200.8
[M+Na]+ 544.07042 204.2
[M-H]- 520.07392 197.1
[M+NH4]+ 539.11502 200.7
[M+K]+ 560.04436 199.8
[M+H-H2O]+ 504.07846 186.4
[M+HCOO]- 566.07940 203.4
[M+CH3COO]- 580.09505 232.9
[M+Na-2H]- 542.05587 207.5
[M]+ 521.08065 194.7
[M]- 521.08175 194.7
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

patents stripe