CID 476898

Chembl3707028

Structural Information

Molecular Formula
C24H39N5O9
SMILES
CCCCCCCC(=O)NCCCC[C@@H](C(=O)N[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
InChI
InChI=1S/C24H39N5O9/c1-2-3-4-5-6-10-15(30)26-12-8-7-9-14(25)21(34)28-17(23(35)36)20-18(32)19(33)22(38-20)29-13-11-16(31)27-24(29)37/h11,13-14,17-20,22,32-33H,2-10,12,25H2,1H3,(H,26,30)(H,28,34)(H,35,36)(H,27,31,37)/t14-,17-,18-,19+,20+,22+/m0/s1
InChIKey
MPRFJSSNBYYJCT-WIPOLACYSA-N
Compound name
(2S)-2-[[(2S)-2-amino-6-(octanoylamino)hexanoyl]amino]-2-[(2R,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

541.2748 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.28208 226.3
[M+Na]+ 564.26402 224.2
[M-H]- 540.26752 224.6
[M+NH4]+ 559.30862 224.6
[M+K]+ 580.23796 223.6
[M+H-H2O]+ 524.27206 216.6
[M+HCOO]- 586.27300 235.6
[M+CH3COO]- 600.28865 251.9
[M+Na-2H]- 562.24947 246.1
[M]+ 541.27425 225.9
[M]- 541.27535 225.9
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.