CID 171990248
[c181, man]hassallidin c
Structural Information
- Molecular Formula
- C80H132N12O32
- SMILES
- CCCCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)CO)O)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
- InChI
- InChI=1S/C80H132N12O32/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-26-51(121-79-67(108)68(50(99)38-118-79)124-78-59(84-43(7)97)64(105)61(102)52(36-93)122-78)63(104)76(116)90-57(40(4)96)73(113)91-58-41(5)119-77(117)48(25-23-24-33-81)87-75(115)60(42(6)120-80-66(107)65(106)62(103)53(37-94)123-80)92(8)55(101)35-83-69(109)47(31-32-54(82)100)86-70(110)46(10-2)85-71(111)49(34-44-27-29-45(98)30-28-44)88-72(112)56(39(3)95)89-74(58)114/h10,27-30,39-42,47-53,56-68,78-80,93-96,98-99,102-108H,9,11-26,31-38,81H2,1-8H3,(H2,82,100)(H,83,109)(H,84,97)(H,85,111)(H,86,110)(H,87,115)(H,88,112)(H,89,114)(H,90,116)(H,91,113)
- InChIKey
- BKHZMBAMUXWIIY-UHFFFAOYSA-N
- Compound name
- 3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxyoctadecanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1773.9144 | 369.9 |
[M+Na]+ | 1795.8963 | 364.4 |
[M-H]- | 1771.8998 | 371.0 |
[M+NH4]+ | 1790.9409 | 365.8 |
[M+K]+ | 1811.8703 | 351.7 |
[M+H-H2O]+ | 1755.9044 | 347.2 |
[M+HCOO]- | 1817.9053 | 363.9 |
[M+CH3COO]- | 1831.9210 | 363.8 |
[M+Na-2H]- | 1793.8818 | 398.4 |
[M]+ | 1772.9066 | 354.2 |
[M]- | 1772.9076 | 354.2 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.