CID 131752637
4-[3-[5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Structural Information
- Molecular Formula
- C65H104O31
- SMILES
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(COC4OC5C(C(OC(C5O)OC6CCC7(C(C6(C)CO)CCC8(C7C=CC9C8(C=CC1(C9CC(CC1)(C)C)C)C)C)C)C(=O)O)O)O)O)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
- InChI
- InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9-10,17-18,25-52,54-59,66-82H,11-16,19-24H2,1-8H3,(H,83,84)
- InChIKey
- ZMDKFHXZYJWUIE-UHFFFAOYSA-N
- Compound name
- 4-[3-[5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1381.6634 | 366.6 |
| [M+Na]+ | 1403.6453 | 370.6 |
| [M-H]- | 1379.6488 | 365.6 |
| [M+NH4]+ | 1398.6899 | 368.0 |
| [M+K]+ | 1419.6193 | 361.6 |
| [M+H-H2O]+ | 1363.6534 | 369.7 |
| [M+HCOO]- | 1425.6543 | 367.0 |
| [M+CH3COO]- | 1439.6700 | 367.5 |
| [M+Na-2H]- | 1401.6308 | 395.3 |
| [M]+ | 1380.6556 | 369.0 |
| [M]- | 1380.6566 | 369.0 |
Literature stripe
Patent stripe
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