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]+ 862.38558 276.5
[M+Na]+ 884.36752 277.1
[M+NH4]+ 879.41212 277.3
[M+K]+ 900.34146 279.7
[M-H]- 860.37102 275.6
[M+Na-2H]- 882.35297 284.3
[M]+ 861.37775 276.5
[M]- 861.37885 276.5
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.