CID 132967550
Berkeleylactone b
Structural Information
- Molecular Formula
- C23H36O10S
- SMILES
- C[C@@H]1CCCCCCCCC[C@@H](C(=O)C[C@H](C(=O)O1)SC[C@H](C(=O)O)O)OC(=O)CCC(=O)O
- InChI
- InChI=1S/C23H36O10S/c1-15-9-7-5-3-2-4-6-8-10-18(33-21(28)12-11-20(26)27)16(24)13-19(23(31)32-15)34-14-17(25)22(29)30/h15,17-19,25H,2-14H2,1H3,(H,26,27)(H,29,30)/t15-,17-,18+,19-/m1/s1
- InChIKey
- YSXYCGBWEPKTNJ-OQIJWPOYSA-N
- Compound name
- 4-[[(3R,6S,16R)-3-[(2S)-2-carboxy-2-hydroxyethyl]sulfanyl-16-methyl-2,5-dioxo-oxacyclohexadec-6-yl]oxy]-4-oxobutanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 505.21018 | 212.7 |
[M+Na]+ | 527.19212 | 210.0 |
[M-H]- | 503.19562 | 209.3 |
[M+NH4]+ | 522.23672 | 212.4 |
[M+K]+ | 543.16606 | 210.4 |
[M+H-H2O]+ | 487.20016 | 210.5 |
[M+HCOO]- | 549.20110 | 212.6 |
[M+CH3COO]- | 563.21675 | 225.4 |
[M+Na-2H]- | 525.17757 | 202.8 |
[M]+ | 504.20235 | 208.1 |
[M]- | 504.20345 | 208.1 |