CID 456268

112139-24-9

Structural Information

Molecular Formula
C26H44N4O8
SMILES
CCCCCCCCCCCCCC[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/C26H44N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(27)23(34)29-19(25(35)36)22-20(32)21(33)24(38-22)30-16-15-18(31)28-26(30)37/h15-17,19-22,24,32-33H,2-14,27H2,1H3,(H,29,34)(H,35,36)(H,28,31,37)/t17-,19+,20+,21-,22?,24-/m1/s1
InChIKey
ZTWVGRSFXPTBAM-WEQVQUIBSA-N
Compound name
(2S)-2-[[(2R)-2-aminohexadecanoyl]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

540.3159 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.32318 231.0
[M+Na]+ 563.30512 229.3
[M-H]- 539.30862 228.7
[M+NH4]+ 558.34972 229.9
[M+K]+ 579.27906 226.8
[M+H-H2O]+ 523.31316 221.3
[M+HCOO]- 585.31410 239.3
[M+CH3COO]- 599.32975 249.4
[M+Na-2H]- 561.29057 221.3
[M]+ 540.31535 232.0
[M]- 540.31645 232.0
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.