CID 171120237

(2r)-n-[(e,2s,3s,4r)-3,4-dihydroxy-15-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptadec-5-en-2-yl]-2-hydroxyhenicosanamide

Structural Information

Molecular Formula
C51H97NO15
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)[C@@H]([C@@H](/C=C/CCCCCCCCC(C)CC)O)O)O
InChI
InChI=1S/C51H97NO15/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-39(55)49(63)52-37(42(56)38(54)31-28-25-22-20-19-21-24-27-30-36(3)5-2)34-64-50-48(62)46(60)44(58)41(67-50)35-65-51-47(61)45(59)43(57)40(33-53)66-51/h28,31,36-48,50-51,53-62H,4-27,29-30,32-35H2,1-3H3,(H,52,63)/b31-28+/t36?,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48+,50+,51-/m0/s1
InChIKey
ACNKJBDSENMEBM-QKUYMNQGSA-N
Compound name
(2R)-N-[(E,2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptadec-5-en-2-yl]-2-hydroxyhenicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.6858 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.69308 304.3
[M+Na]+ 986.67502 302.8
[M-H]- 962.67852 301.5
[M+NH4]+ 981.71962 303.8
[M+K]+ 1002.6490 297.5
[M+H-H2O]+ 946.68306 290.6
[M+HCOO]- 1008.6840 304.1
[M+CH3COO]- 1022.6997 320.3
[M+Na-2H]- 984.66047 334.1
[M]+ 963.68525 312.5
[M]- 963.68635 312.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.