CID 122184
Sch 34826
Structural Information
- Molecular Formula
- C27H34N2O7
- SMILES
- CC1(OCC(O1)COC(=O)C(CC2=CC=CC=C2)N[C@@H](CC3=CC=CC=C3)C(=O)NCCC(=O)O)C
- InChI
- InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)/t21?,22-,23?/m0/s1
- InChIKey
- GWLFRMJMKXSMSR-KOENEWCDSA-N
- Compound name
- 3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 499.24388 | 223.3 |
[M+Na]+ | 521.22582 | 221.5 |
[M-H]- | 497.22932 | 231.0 |
[M+NH4]+ | 516.27042 | 228.0 |
[M+K]+ | 537.19976 | 222.4 |
[M+H-H2O]+ | 481.23386 | 214.3 |
[M+HCOO]- | 543.23480 | 237.9 |
[M+CH3COO]- | 557.25045 | 242.0 |
[M+Na-2H]- | 519.21127 | 220.2 |
[M]+ | 498.23605 | 225.5 |
[M]- | 498.23715 | 225.5 |