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 322.7
[M+Na]+ 1071.5135 326.3
[M-H]- 1047.5170 319.4
[M+NH4]+ 1066.5581 323.0
[M+K]+ 1087.4875 313.6
[M+H-H2O]+ 1031.5216 314.8
[M+HCOO]- 1093.5225 323.2
[M+CH3COO]- 1107.5382 325.0
[M+Na-2H]- 1069.4990 345.0
[M]+ 1048.5238 326.9
[M]- 1048.5248 326.9
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.