CID 134716621

N5-(cytidine 5'-diphosphoramidyl)-l-glutamine

Structural Information

Molecular Formula
C14H23N5O13P2
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(NC(=O)CC[C@@H](C(=O)O)N)O)O)O
InChI
InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/t6-,7+,10+,11+,12+/m0/s1
InChIKey
LXCLWZMVNJKMKJ-MXMUJRTHSA-N
Compound name
(2S)-2-amino-5-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.0768 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.08408 204.5
[M+Na]+ 554.06602 206.2
[M-H]- 530.06952 201.6
[M+NH4]+ 549.11062 204.7
[M+K]+ 570.03996 204.4
[M+H-H2O]+ 514.07406 189.3
[M+HCOO]- 576.07500 207.2
[M+CH3COO]- 590.09065 244.7
[M+Na-2H]- 552.05147 216.6
[M]+ 531.07625 206.2
[M]- 531.07735 206.2
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.