CID 118753429
Chembl3542278
Structural Information
- Molecular Formula
- C36H62O9
- SMILES
- C/C(=C/CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)/CO
- InChI
- InChI=1S/C36H62O9/c1-20(18-37)9-8-13-36(7,43)21-10-15-35(6)27(21)22(39)17-25-33(4)14-12-26(32(2,3)24(33)11-16-34(25,35)5)45-31-30(42)29(41)28(40)23(19-38)44-31/h9,21-31,37-43H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
- InChIKey
- UTTXMCFEQIEWFA-HDCVESNUSA-N
- Compound name
- (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 639.44668 | 253.7 |
[M+Na]+ | 661.42862 | 252.7 |
[M-H]- | 637.43212 | 249.9 |
[M+NH4]+ | 656.47322 | 261.7 |
[M+K]+ | 677.40256 | 250.6 |
[M+H-H2O]+ | 621.43666 | 251.6 |
[M+HCOO]- | 683.43760 | 240.8 |
[M+CH3COO]- | 697.45325 | 262.1 |
[M+Na-2H]- | 659.41407 | 264.4 |
[M]+ | 638.43885 | 248.4 |
[M]- | 638.43995 | 248.4 |
Literature stripe
Patent stripe
No patent data available for this compound.