CID 171120235

(2r)-n-[(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]oxyheptadecan-2-yl]-2-hydroxydocosanamide

Structural Information

Molecular Formula
C52H101NO15
SMILES
CCCCCCCCCCCCCCCCCCCC[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](CCCCCCCCCCC(C)CC)O)O)O
InChI
InChI=1S/C52H101NO15/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40(56)50(64)53-38(43(57)39(55)32-29-26-23-21-20-22-25-28-31-37(3)5-2)35-65-51-49(63)47(61)45(59)42(68-51)36-66-52-48(62)46(60)44(58)41(34-54)67-52/h37-49,51-52,54-63H,4-36H2,1-3H3,(H,53,64)/t37?,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,49+,51+,52-/m0/s1
InChIKey
KWLUNQVILJURBZ-RLMCSCMUSA-N
Compound name
(2R)-N-[(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]oxyheptadecan-2-yl]-2-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

979.7171 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.72438 308.5
[M+Na]+ 1002.7063 307.2
[M-H]- 978.70982 305.7
[M+NH4]+ 997.75092 308.0
[M+K]+ 1018.6803 301.7
[M+H-H2O]+ 962.71436 294.9
[M+HCOO]- 1024.7153 308.3
[M+CH3COO]- 1038.7310 323.1
[M+Na-2H]- 1000.6918 338.5
[M]+ 979.71655 316.8
[M]- 979.71765 316.8
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.