CID 131751250

Btxb2

Structural Information

Molecular Formula
C53H79NO17S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1033.5068 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5141 281.9
[M+Na]+ 1056.4960 276.7
[M-H]- 1032.4995 278.3
[M+NH4]+ 1051.5406 280.1
[M+K]+ 1072.4700 273.2
[M+H-H2O]+ 1016.5041 282.3
[M+HCOO]- 1078.5050 280.9
[M+CH3COO]- 1092.5207 282.2
[M+Na-2H]- 1054.4815 291.1
[M]+ 1033.5063 285.5
[M]- 1033.5073 285.5
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.