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
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 |