CID 11770512
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
Structural Information
- Molecular Formula
- C13H18O4
- SMILES
- C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O
- InChI
- InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1
- InChIKey
- PCCFNLPWOFTZPJ-RVBZMBCESA-N
- Compound name
- 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 239.12779 | 152.7 |
[M+Na]+ | 261.10973 | 159.3 |
[M-H]- | 237.11323 | 155.3 |
[M+NH4]+ | 256.15433 | 174.6 |
[M+K]+ | 277.08367 | 156.6 |
[M+H-H2O]+ | 221.11777 | 148.8 |
[M+HCOO]- | 283.11871 | 169.5 |
[M+CH3COO]- | 297.13436 | 189.4 |
[M+Na-2H]- | 259.09518 | 153.6 |
[M]+ | 238.11996 | 150.5 |
[M]- | 238.12106 | 150.5 |
Literature stripe
Patent stripe
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