CID 171118636
1-o-(6'-phosphoethanolaminy-beta-d-glucopyranosyl)-(n-(2r-hydroxy-docosanoyl)-4r-hydroxy-16-methyl-hexadecasphinganine)
Structural Information
- Molecular Formula
- C47H95N2O13P
- SMILES
- CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)OCCN)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
- InChI
- InChI=1S/C47H95N2O13P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-32-40(51)46(56)49-38(42(52)39(50)31-28-25-22-20-19-21-24-27-30-37(2)3)35-59-47-45(55)44(54)43(53)41(62-47)36-61-63(57,58)60-34-33-48/h37-45,47,50-55H,4-36,48H2,1-3H3,(H,49,56)(H,57,58)/t38-,39+,40+,41+,42-,43+,44-,45+,47+/m0/s1
- InChIKey
- CIJZNFNRZIHWGQ-RYLBTJLRSA-N
- Compound name
- 2-aminoethyl [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2R)-2-hydroxydocosanoyl]amino]-15-methylhexadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 927.66445 | 304.0 |
[M+Na]+ | 949.64639 | 300.8 |
[M-H]- | 925.64989 | 301.0 |
[M+NH4]+ | 944.69099 | 302.9 |
[M+K]+ | 965.62033 | 305.7 |
[M+H-H2O]+ | 909.65443 | 290.4 |
[M+HCOO]- | 971.65537 | 289.6 |
[M+CH3COO]- | 985.67102 | 317.1 |
[M+Na-2H]- | 947.63184 | 323.9 |
[M]+ | 926.65662 | 298.0 |
[M]- | 926.65772 | 298.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.