CID 101168805
(2r)-2-[(1s)-1-[(1s,3r,8s,9s,10r,13s,14s,17r)-1-hydroxy-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Structural Information
- Molecular Formula
- C46H72O20
- SMILES
- CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- InChI
- InChI=1S/C46H72O20/c1-18-11-27(63-41(59)23(18)16-60-42-38(56)35(53)32(50)28(14-47)64-42)19(2)24-7-8-25-22-6-5-20-12-21(13-31(49)46(20,4)26(22)9-10-45(24,25)3)62-44-40(58)37(55)34(52)30(66-44)17-61-43-39(57)36(54)33(51)29(15-48)65-43/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44+,45+,46-/m0/s1
- InChIKey
- LTVACILKRHAGGE-VICWIDNBSA-N
- Compound name
- (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 945.46898 | 296.4 |
[M+Na]+ | 967.45092 | 297.4 |
[M-H]- | 943.45442 | 292.0 |
[M+NH4]+ | 962.49552 | 296.9 |
[M+K]+ | 983.42486 | 298.4 |
[M+H-H2O]+ | 927.45896 | 293.0 |
[M+HCOO]- | 989.45990 | 297.5 |
[M+CH3COO]- | 1003.4756 | 300.0 |
[M+Na-2H]- | 965.43637 | 321.1 |
[M]+ | 944.46115 | 300.2 |
[M]- | 944.46225 | 300.2 |
Literature stripe
Patent stripe
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