CID 162906576

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-14-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide

Structural Information

Molecular Formula
C44H87NO10
SMILES
CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C44H87NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-37(48)43(53)45-35(33-54-44-42(52)41(51)40(50)38(32-46)55-44)39(49)36(47)30-27-24-22-19-20-23-26-29-34(2)3/h34-42,44,46-52H,4-33H2,1-3H3,(H,45,53)/t35-,36+,37+,38+,39-,40+,41-,42+,44+/m0/s1
InChIKey
XTDUEKJJTQPGBA-GDGDGXLOSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]-2-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.633 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.64028 291.2
[M+Na]+ 812.62222 290.1
[M-H]- 788.62572 284.4
[M+NH4]+ 807.66682 288.1
[M+K]+ 828.59616 295.0
[M+H-H2O]+ 772.63026 287.5
[M+HCOO]- 834.63120 279.6
[M+CH3COO]- 848.64685 292.2
[M+Na-2H]- 810.60767 267.7
[M]+ 789.63245 284.1
[M]- 789.63355 284.1
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.