CID 87110853

Schembl458911

Structural Information

Molecular Formula
C51H99NO5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC[C@@H](C(=O)OC(CCCCCCCC)(CCCCCCCC)CCCCCCCCCCC)N
InChI
InChI=1S/C51H99NO5/c1-5-9-13-17-21-23-24-25-26-27-28-29-31-33-37-41-48(53)56-49(54)43-42-47(52)50(55)57-51(44-38-34-19-15-11-7-3,45-39-35-20-16-12-8-4)46-40-36-32-30-22-18-14-10-6-2/h47H,5-46,52H2,1-4H3/t47-/m0/s1
InChIKey
BIBSVSRJRVSBNF-MFERNQICSA-N
Compound name
5-O-octadecanoyl 1-O-(9-octylicosan-9-yl) (2S)-2-aminopentanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

205
Patents

805.7523 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.75958 300.3
[M+Na]+ 828.74152 305.0
[M-H]- 804.74502 287.7
[M+NH4]+ 823.78612 305.8
[M+K]+ 844.71546 312.9
[M+H-H2O]+ 788.74956 297.5
[M+HCOO]- 850.75050 294.8
[M+CH3COO]- 864.76615 307.8
[M+Na-2H]- 826.72697 279.9
[M]+ 805.75175 299.8
[M]- 805.75285 299.8
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

patents stripe