CID 5278504
(2r,3r,4s)-3-acetamido-2-[(1r,2r)-1-[3-[[4-[3-[[(1r,2r)-1-[(2r,3r,4s)-3-acetamido-6-carboxy-4-guanidino-3,4-dihydro-2h-pyran-2-yl]-2,3-dihydroxy-propoxy]carbonylamino]propylcarbamoyl]benzoyl]amino]propylcarbamoyloxy]-2,3-dihydroxy-propyl]-4-guanidino-3,4-dihydro-2h-pyran-6-carboxylic acid
Structural Information
- Molecular Formula
- C40H58N12O18
- SMILES
- CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)NCCCNC(=O)C2=CC=C(C=C2)C(=O)NCCCNC(=O)O[C@@H]([C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O)C(=O)O)N=C(N)N
- InChI
- InChI=1S/C40H58N12O18/c1-17(55)49-27-21(51-37(41)42)13-25(35(61)62)67-31(27)29(23(57)15-53)69-39(65)47-11-3-9-45-33(59)19-5-7-20(8-6-19)34(60)46-10-4-12-48-40(66)70-30(24(58)16-54)32-28(50-18(2)56)22(52-38(43)44)14-26(68-32)36(63)64/h5-8,13-14,21-24,27-32,53-54,57-58H,3-4,9-12,15-16H2,1-2H3,(H,45,59)(H,46,60)(H,47,65)(H,48,66)(H,49,55)(H,50,56)(H,61,62)(H,63,64)(H4,41,42,51)(H4,43,44,52)/t21-,22-,23+,24+,27+,28+,29+,30+,31+,32+/m0/s1
- InChIKey
- RPKBYRQAOXPXEO-LYTINLMASA-N
- Compound name
- (2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[3-[[4-[3-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]propylcarbamoyl]benzoyl]amino]propylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 995.40651 | 312.3 |
| [M+Na]+ | 1017.3884 | 301.9 |
| [M-H]- | 993.39195 | 316.3 |
| [M+NH4]+ | 1012.4331 | 311.4 |
| [M+K]+ | 1033.3624 | 308.8 |
| [M+H-H2O]+ | 977.39649 | 292.2 |
| [M+HCOO]- | 1039.3974 | 310.5 |
| [M+CH3COO]- | 1053.4131 | 311.9 |
| [M+Na-2H]- | 1015.3739 | 357.7 |
| [M]+ | 994.39868 | 330.0 |
| [M]- | 994.39978 | 330.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.