CID 54544220

Schembl5959829

Structural Information

Molecular Formula
C48H95NO10
SMILES
CCCCCCCCCCCCCCCCCCCCCC[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](CCCCCCCCCCCC(C)C)O)O)O
InChI
InChI=1S/C48H95NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-41(52)47(57)49-39(37-58-48-46(56)45(55)44(54)42(36-50)59-48)43(53)40(51)34-31-28-25-23-20-21-24-27-30-33-38(2)3/h38-46,48,50-56H,4-37H2,1-3H3,(H,49,57)/t39-,40+,41-,42+,43-,44-,45-,46+,48-/m0/s1
InChIKey
ZFKNVPCSUNCEDZ-WMKKVJJUSA-N
Compound name
(2S)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxytetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

845.6956 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.70288 303.2
[M+Na]+ 868.68482 301.5
[M-H]- 844.68832 295.0
[M+NH4]+ 863.72942 300.2
[M+K]+ 884.65876 308.0
[M+H-H2O]+ 828.69286 299.2
[M+HCOO]- 890.69380 290.1
[M+CH3COO]- 904.70945 302.2
[M+Na-2H]- 866.67027 278.3
[M]+ 845.69505 296.7
[M]- 845.69615 296.7
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

patents stripe