CID 45050660
Sarnovid acetate
Structural Information
- Molecular Formula
- C36H52O12
- SMILES
- CC1[C@@H](C([C@H](C(O1)OC2CCC3(C(C2)CCC4C3[C@@H](CC5(C4(CCC5C6=CC(=O)OC6)O)C)OC(=O)C)C)OC(=O)C)OC)OC(=O)C
- InChI
- InChI=1S/C36H52O12/c1-18-30(46-20(3)38)31(42-7)32(47-21(4)39)33(44-18)48-24-10-12-34(5)23(15-24)8-9-26-29(34)27(45-19(2)37)16-35(6)25(11-13-36(26,35)41)22-14-28(40)43-17-22/h14,18,23-27,29-33,41H,8-13,15-17H2,1-7H3/t18?,23?,24?,25?,26?,27-,29?,30+,31?,32-,33?,34?,35?,36?/m1/s1
- InChIKey
- YPNKFZBWKYXERF-TWUJQZQFSA-N
- Compound name
- [(11R)-3-[(3R,5S)-3,5-diacetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 677.35318 | 247.8 |
[M+Na]+ | 699.33512 | 246.8 |
[M-H]- | 675.33862 | 255.5 |
[M+NH4]+ | 694.37972 | 255.1 |
[M+K]+ | 715.30906 | 249.9 |
[M+H-H2O]+ | 659.34316 | 244.3 |
[M+HCOO]- | 721.34410 | 244.1 |
[M+CH3COO]- | 735.35975 | 275.3 |
[M+Na-2H]- | 697.32057 | 239.8 |
[M]+ | 676.34535 | 250.0 |
[M]- | 676.34645 | 250.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.