CID 171990383

[c141, man]hassallidin c

Structural Information

Molecular Formula
C76H124N12O32
SMILES
CCCCCCCCCCCC(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/C76H124N12O32/c1-9-11-12-13-14-15-16-17-18-22-47(117-75-63(104)64(46(95)34-114-75)120-74-55(80-39(7)93)60(101)57(98)48(32-89)118-74)59(100)72(112)86-53(36(4)92)69(109)87-54-37(5)115-73(113)44(21-19-20-29-77)83-71(111)56(38(6)116-76-62(103)61(102)58(99)49(33-90)119-76)88(8)51(97)31-79-65(105)43(27-28-50(78)96)82-66(106)42(10-2)81-67(107)45(30-40-23-25-41(94)26-24-40)84-68(108)52(35(3)91)85-70(54)110/h10,23-26,35-38,43-49,52-64,74-76,89-92,94-95,98-104H,9,11-22,27-34,77H2,1-8H3,(H2,78,96)(H,79,105)(H,80,93)(H,81,107)(H,82,106)(H,83,111)(H,84,108)(H,85,110)(H,86,112)(H,87,109)
InChIKey
OIYIAKDQNYXCTL-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-hydroxytetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1716.8445 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1717.8518 363.9
[M+Na]+ 1739.8337 358.4
[M-H]- 1715.8372 364.9
[M+NH4]+ 1734.8783 359.9
[M+K]+ 1755.8077 345.9
[M+H-H2O]+ 1699.8418 341.5
[M+HCOO]- 1761.8427 358.1
[M+CH3COO]- 1775.8584 358.1
[M+Na-2H]- 1737.8192 392.0
[M]+ 1716.8440 348.6
[M]- 1716.8450 348.6
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.