CID 456561

112139-13-6

Structural Information

Molecular Formula
C19H30N4O8
SMILES
CCCCCCC[C@@H](C(=O)N[C@@H](C1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
InChI
InChI=1S/C19H30N4O8/c1-2-3-4-5-6-7-10(20)16(27)22-12(18(28)29)15-13(25)14(26)17(31-15)23-9-8-11(24)21-19(23)30/h8-10,12-15,17,25-26H,2-7,20H2,1H3,(H,22,27)(H,28,29)(H,21,24,30)/t10-,12-,13-,14+,15?,17+/m0/s1
InChIKey
BMZGICVERRDKPA-NXKZPKCJSA-N
Compound name
(2S)-2-[[(2S)-2-aminononanoyl]amino]-2-[(3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.20636 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.21364 202.4
[M+Na]+ 465.19558 203.9
[M-H]- 441.19908 201.3
[M+NH4]+ 460.24018 205.3
[M+K]+ 481.16952 202.4
[M+H-H2O]+ 425.20362 193.7
[M+HCOO]- 487.20456 212.9
[M+CH3COO]- 501.22021 229.4
[M+Na-2H]- 463.18103 195.6
[M]+ 442.20581 201.0
[M]- 442.20691 201.0
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.