Btxb2 (C53H79NO17S)

Structural Information

Molecular Formula

SMILES

CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(C/C=C\C9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(CO)CS(=O)CC(C(=O)O)N)O)C)C)(OC6(CC5)C)C

InChI

InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-

InChIKey

JQZZSWFXESQFCL-HJWRWDBZSA-N

Compound name

2-amino-3-[3-hydroxy-2-[[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]propyl]sulfinylpropanoic acid

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]+	1034.514076	281.9
[M+Na]+	1056.496018	276.7
[M-H]-	1032.499524	278.3
[M+NH4]+	1051.540623	280.1
[M+K]+	1072.469958	273.2
[M+H-H2O]+	1016.504060	282.3
[M+HCOO]-	1078.505001	280.9
[M+CH3COO]-	1092.520651	282.2
[M+Na-2H]-	1054.481466	291.1
[M]+	1033.50625142	285.5
[M]-	1033.50734858	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1034.514076

281.9

[M+Na]+

1056.496018

276.7

[M-H]-

1032.499524

278.3

[M+NH4]+

1051.540623

280.1

[M+K]+

1072.469958

273.2

[M+H-H2O]+

1016.504060

282.3

[M+HCOO]-

1078.505001

280.9

[M+CH3COO]-

1092.520651

282.2

[M+Na-2H]-

1054.481466

291.1

[M]+

1033.50625142

285.5

[M]-

1033.50734858

285.5

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

Btxb2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe