CID 6445529
Isolevorin a2
Structural Information
- Molecular Formula
- C60H86N2O18
- SMILES
- CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CCC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O
- InChI
- InChI=1S/C60H86N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-48(79-60-57(75)55(62)56(74)39(4)78-60)35-52(72)54(59(76)77)51(71)33-47(68)32-46(67)31-45(66)30-44(65)29-42(63)19-17-20-43(64)34-53(73)80-58(36)38(3)28-37(2)49(69)26-27-50(70)40-22-24-41(61)25-23-40/h5-16,18,21-25,36-39,44-46,48-49,51-52,54-58,60,65-67,69,71-72,74-75H,17,19-20,26-35,61-62H2,1-4H3,(H,76,77)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+
- InChIKey
- OWCJZNVBUGIOEL-DVODSNNVSA-N
- Compound name
- (23E,25E,27E,29E,31E,33E,35E)-22-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-38-[8-(4-aminophenyl)-5-hydroxy-4-methyl-8-oxooctan-2-yl]-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1123.5948 | 323.2 |
[M+Na]+ | 1145.5767 | 327.5 |
[M-H]- | 1121.5802 | 325.8 |
[M+NH4]+ | 1140.6213 | 324.2 |
[M+K]+ | 1161.5507 | 309.8 |
[M+H-H2O]+ | 1105.5848 | 289.1 |
[M+HCOO]- | 1167.5857 | 323.9 |
[M+CH3COO]- | 1181.6014 | 325.6 |
[M+Na-2H]- | 1143.5622 | 351.2 |
[M]+ | 1122.5870 | 342.8 |
[M]- | 1122.5880 | 342.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.