CID 486647

14-[[2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoyl]amino]tetradecanoic acid

Structural Information

Molecular Formula
C27H48N2O12
SMILES
C(CCCCCCC(=O)O)CCCCCCNC(=O)C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C27H48N2O12/c30-16-19-23(36)24(37)25(38)27(41-19)40-17-18(29-20(31)13-14-22(34)35)26(39)28-15-11-9-7-5-3-1-2-4-6-8-10-12-21(32)33/h18-19,23-25,27,30,36-38H,1-17H2,(H,28,39)(H,29,31)(H,32,33)(H,34,35)/t18?,19-,23+,24+,25-,27-/m1/s1
InChIKey
ZTVZAPGJVATPTB-UKFJCCIOSA-N
Compound name
14-[[2-(3-carboxypropanoylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.32074 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.32802 240.5
[M+Na]+ 615.30996 244.2
[M-H]- 591.31346 244.2
[M+NH4]+ 610.35456 239.7
[M+K]+ 631.28390 239.3
[M+H-H2O]+ 575.31800 238.5
[M+HCOO]- 637.31894 239.9
[M+CH3COO]- 651.33459 256.2
[M+Na-2H]- 613.29541 224.2
[M]+ 592.32019 231.4
[M]- 592.32129 231.4
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.