CID 118752991

Edl5hfq2mr

Structural Information

Molecular Formula
C26H34O7
SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3([C@H](C[C@@H](C5)O)O)C)C)C6=COC(=O)C=C6
InChI
InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-7-20(30)31-12-14)24(2)9-8-17-18(26(24)23(22)33-26)6-5-15-10-16(28)11-19(29)25(15,17)3/h4,7,12,15-19,21-23,28-29H,5-6,8-11H2,1-3H3/t15-,16-,17+,18-,19+,21+,22-,23-,24-,25+,26-/m1/s1
InChIKey
LSTXJZUCJIEQDL-VTBFSACKSA-N
Compound name
[(1R,2S,4R,5R,6R,7R,10S,11S,12S,14R,16R)-12,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.23044 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23772 206.3
[M+Na]+ 481.21966 217.5
[M+NH4]+ 476.26426 218.0
[M+K]+ 497.19360 210.4
[M-H]- 457.22316 218.9
[M+Na-2H]- 479.20511 210.4
[M]+ 458.22989 213.1
[M]- 458.23099 213.1
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.