CID 486651

13-[n-(2-[(4s,2r,3r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)(2h-3,4,5,6-tetrahydropyran-2-yloxy)]-1-{n-[2-(hydroxysulfonyloxy)ethyl]carbamoyl}ethyl)carbamoyl]tridecanoic acid

Structural Information

Molecular Formula
C25H46N2O14S
SMILES
C(CCCCCCC(=O)O)CCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)NCCOS(=O)(=O)O
InChI
InChI=1S/C25H46N2O14S/c28-15-18-21(32)22(33)23(34)25(41-18)39-16-17(24(35)26-13-14-40-42(36,37)38)27-19(29)11-9-7-5-3-1-2-4-6-8-10-12-20(30)31/h17-18,21-23,25,28,32-34H,1-16H2,(H,26,35)(H,27,29)(H,30,31)(H,36,37,38)/t17?,18-,21+,22+,23-,25-/m1/s1
InChIKey
YWEZURIIQKKHJW-WMZYHITMSA-N
Compound name
14-oxo-14-[[1-oxo-1-(2-sulfooxyethylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.26697 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.27425 241.8
[M+Na]+ 653.25619 242.4
[M-H]- 629.25969 245.3
[M+NH4]+ 648.30079 241.5
[M+K]+ 669.23013 238.4
[M+H-H2O]+ 613.26423 237.5
[M+HCOO]- 675.26517 244.2
[M+CH3COO]- 689.28082 257.6
[M+Na-2H]- 651.24164 255.9
[M]+ 630.26642 236.3
[M]- 630.26752 236.3
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.