CID 154699592

Ns00117348

Structural Information

Molecular Formula
C43H59NO17
SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C(C)(C)CO)NC(=O)OC(C)(C)C)O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)OC)O)C)OC(=O)C
InChI
InChI=1S/C43H59NO17/c1-21-24(58-35(51)28(48)31(39(6,7)19-45)44-36(52)60-38(3,4)5)18-43(54)33(59-34(50)23-15-13-12-14-16-23)30-41(10,32(49)29(57-22(2)46)27(21)40(43,8)9)25(47)17-26-42(30,20-56-26)61-37(53)55-11/h12-16,24-26,28-31,33,45,47-48,54H,17-20H2,1-11H3,(H,44,52)
InChIKey
FJXCOVGJBIFUNA-UHFFFAOYSA-N
Compound name
[12-acetyloxy-15-[2,5-dihydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.3783 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.385576 273.2
[M+Na]+ 884.367518 274.4
[M-H]- 860.371024 274.3
[M+NH4]+ 879.412123 274.1
[M+K]+ 900.341458 267.8
[M+H-H2O]+ 844.375560 266.7
[M+HCOO]- 906.376501 275.1
[M+CH3COO]- 920.392151 276.9
[M+Na-2H]- 882.352966 285.7
[M]+ 861.37775142 279.8
[M]- 861.37884858 279.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.