CID 171990419

[c151, man]hassallidin d

Structural Information

Molecular Formula
C80H123N11O33
SMILES
CCCCCCCCCCCCC(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)CC4=CC=C(C=C4)O)C)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C80H123N11O33/c1-9-11-12-13-14-15-16-17-18-19-20-51(121-79-67(108)68(50(99)36-118-79)124-78-59(83-41(7)96)64(105)61(102)52(34-92)122-78)63(104)76(116)89-57(38(4)95)73(113)90-58-39(5)119-77(117)49(32-43-23-27-45(98)28-24-43)87-75(115)60(40(6)120-80-66(107)65(106)62(103)53(35-93)123-80)91(8)55(101)33-82-69(109)47(29-30-54(81)100)85-70(110)46(10-2)84-71(111)48(31-42-21-25-44(97)26-22-42)86-72(112)56(37(3)94)88-74(58)114/h10,21-28,37-40,47-53,56-68,78-80,92-95,97-99,102-108H,9,11-20,29-36H2,1-8H3,(H2,81,100)(H,82,109)(H,83,96)(H,84,111)(H,85,110)(H,86,112)(H,87,115)(H,88,114)(H,89,116)(H,90,113)
InChIKey
RWMFXZJRKMZJMW-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-[[12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-3,18-bis[(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-hydroxypentadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1765.8285 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1766.8358 364.4
[M+Na]+ 1788.8177 361.4
[M-H]- 1764.8212 367.1
[M+NH4]+ 1783.8623 361.7
[M+K]+ 1804.7917 346.7
[M+H-H2O]+ 1748.8258 342.0
[M+HCOO]- 1810.8267 359.9
[M+CH3COO]- 1824.8424 359.9
[M+Na-2H]- 1786.8032 392.1
[M]+ 1765.8280 353.9
[M]- 1765.8290 353.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.