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 273.2
[M+Na]+ 884.36752 274.4
[M-H]- 860.37102 274.3
[M+NH4]+ 879.41212 274.1
[M+K]+ 900.34146 267.8
[M+H-H2O]+ 844.37556 266.7
[M+HCOO]- 906.37650 275.1
[M+CH3COO]- 920.39215 276.9
[M+Na-2H]- 882.35297 285.7
[M]+ 861.37775 279.8
[M]- 861.37885 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.