CID 131751579

Avenacin a1

Structural Information

Molecular Formula
C55H83NO21
SMILES
CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C
InChI
InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36(61)28(20-57)71-45/h8-11,24,28-43,45-47,56-58,60-67,69H,12-23,25H2,1-7H3
InChIKey
CEZSTVGNCDXFGA-UHFFFAOYSA-N
Compound name
[21-formyl-23-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 4-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1093.5458 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.5531 330.4
[M+Na]+ 1116.5350 333.9
[M-H]- 1092.5385 327.1
[M+NH4]+ 1111.5796 330.7
[M+K]+ 1132.5090 322.4
[M+H-H2O]+ 1076.5431 322.8
[M+HCOO]- 1138.5440 330.7
[M+CH3COO]- 1152.5597 332.2
[M+Na-2H]- 1114.5205 354.5
[M]+ 1093.5453 334.4
[M]- 1093.5463 334.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.