CID 10745451

Ns00097158

Structural Information

Molecular Formula
C29H36O11
SMILES
CC(=O)O[C@@H]1[C@@]2([C@@H]3[C@@]4(O3)[C@H](CC[C@@]5([C@H]4CC(=O)O[C@H]5C6=COC=C6)C)[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)O
InChI
InChI=1S/C29H36O11/c1-13(30)38-23-25(2,3)19(18(32)21(33)36-6)27(5)15-7-9-26(4)16(29(15)24(40-29)28(23,35)22(27)34)11-17(31)39-20(26)14-8-10-37-12-14/h8,10,12,15-16,18-20,23-24,32,35H,7,9,11H2,1-6H3/t15-,16-,18-,19+,20+,23+,24-,26-,27-,28+,29-/m1/s1
InChIKey
QBOFNNDGXMMAOI-LFSJXYTJSA-N
Compound name
methyl (2R)-2-[(1S,2R,4S,5R,9R,10R,13R,14S,15S,17S)-17-acetyloxy-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-15-yl]-2-hydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.22577 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.233046 215.6
[M+Na]+ 583.214988 222.5
[M-H]- 559.218494 221.9
[M+NH4]+ 578.259593 224.9
[M+K]+ 599.188928 227.1
[M+H-H2O]+ 543.223030 213.5
[M+HCOO]- 605.223971 211.1
[M+CH3COO]- 619.239621 253.3
[M+Na-2H]- 581.200436 218.7
[M]+ 560.22522142 226.4
[M]- 560.22631858 226.4
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.