CID 157010066

Avenacin b2

Structural Information

Molecular Formula
C54H80O20
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CCC9(C8(CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)O)C)C)O7)C)C
InChI
InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-55)68-44/h8-12,25,27-42,44-46,55-56,58-64,66H,13-24H2,1-7H3
InChIKey
QITTXHVWIJZEEV-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-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.5243 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5316 315.1
[M+Na]+ 1071.5135 310.5
[M+NH4]+ 1066.5581 313.2
[M+K]+ 1087.4875 318.7
[M-H]- 1047.5170 308.6
[M+Na-2H]- 1069.4990 329.9
[M]+ 1048.5238 312.3
[M]- 1048.5248 312.3
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.