CID 23655747
Macrolactin r
Structural Information
- Molecular Formula
- C30H44O10
- SMILES
- C[C@@H]1CCC/C=C/C=C/[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C/C=C\C(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
- InChI
- InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5+,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25-,27-,28+,29-,30-/m1/s1
- InChIKey
- NDMBRILKNZCXKI-NGDJXNTDSA-N
- Compound name
- (3Z,5E,8S,9E,11E,14S,16R,17E,19E,24R)-14,16-dihydroxy-24-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 565.30074 | 230.5 |
[M+Na]+ | 587.28268 | 229.5 |
[M-H]- | 563.28618 | 231.2 |
[M+NH4]+ | 582.32728 | 224.0 |
[M+K]+ | 603.25662 | 229.7 |
[M+H-H2O]+ | 547.29072 | 226.9 |
[M+HCOO]- | 609.29166 | 232.1 |
[M+CH3COO]- | 623.30731 | 230.6 |
[M+Na-2H]- | 585.26813 | 222.8 |
[M]+ | 564.29291 | 220.1 |
[M]- | 564.29401 | 220.1 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.