CID 5278640
Schembl6748293
Structural Information
- Molecular Formula
- C36H55NO9
- SMILES
- CCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
- InChI
- InChI=1S/C36H55NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36(45,35(43)44)26-32(38)39)33(40)37-31(34(41)42)25-28-19-21-29(22-20-28)46-24-23-27(2)3/h17-23,30-31,45H,4-16,24-26H2,1-3H3,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/b18-17+/t30-,31+,36+/m1/s1
- InChIKey
- ZXELAWCBTKCDJQ-LZTMJGKESA-N
- Compound name
- (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 646.39498 | 234.5 |
[M+Na]+ | 668.37692 | 241.2 |
[M-H]- | 644.38042 | 236.7 |
[M+NH4]+ | 663.42152 | 241.1 |
[M+K]+ | 684.35086 | 240.1 |
[M+H-H2O]+ | 628.38496 | 233.1 |
[M+HCOO]- | 690.38590 | 229.6 |
[M+CH3COO]- | 704.40155 | 265.7 |
[M+Na-2H]- | 666.36237 | 221.7 |
[M]+ | 645.38715 | 231.1 |
[M]- | 645.38825 | 231.1 |
Literature stripe
No literature data available for this compound.