Avenacin b2 (C54H80O20)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1049.531576	322.7
[M+Na]+	1071.513518	326.3
[M-H]-	1047.517024	319.4
[M+NH4]+	1066.558123	323.0
[M+K]+	1087.487458	313.6
[M+H-H2O]+	1031.521560	314.8
[M+HCOO]-	1093.522501	323.2
[M+CH3COO]-	1107.538151	325.0
[M+Na-2H]-	1069.498966	345.0
[M]+	1048.52375142	326.9
[M]-	1048.52484858	326.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1049.531576

322.7

[M+Na]+

1071.513518

326.3

[M-H]-

1047.517024

319.4

[M+NH4]+

1066.558123

323.0

[M+K]+

1087.487458

313.6

[M+H-H2O]+

1031.521560

314.8

[M+HCOO]-

1093.522501

323.2

[M+CH3COO]-

1107.538151

325.0

[M+Na-2H]-

1069.498966

345.0

[M]+

1048.52375142

326.9

[M]-

1048.52484858

326.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Avenacin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe