CID 171120929
Pariposide e
Structural Information
- Molecular Formula
- C47H78O16
- SMILES
- CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2C=CC4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C(C)C
- InChI
- InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)59-45-42(63-44-41(57)38(54)35(51)32(20-49)61-44)39(55)36(52)33(62-45)21-58-43-40(56)37(53)34(50)31(19-48)60-43/h8-11,22-45,48-57H,7,12-21H2,1-6H3/b9-8+/t23-,24-,25?,26+,27?,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46+,47-/m1/s1
- InChIKey
- YFZMUVCBXJEYAF-IRNBMRAHSA-N
- Compound name
- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 899.53628 | 294.8 |
[M+Na]+ | 921.51822 | 295.3 |
[M-H]- | 897.52172 | 291.1 |
[M+NH4]+ | 916.56282 | 295.1 |
[M+K]+ | 937.49216 | 294.7 |
[M+H-H2O]+ | 881.52626 | 286.5 |
[M+HCOO]- | 943.52720 | 295.7 |
[M+CH3COO]- | 957.54285 | 298.4 |
[M+Na-2H]- | 919.50367 | 319.0 |
[M]+ | 898.52845 | 301.0 |
[M]- | 898.52955 | 301.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.