CID 171120157

Exodeconolide e

Structural Information

Molecular Formula
C30H40O7
SMILES
C[C@H]([C@H]1C[C@]2([C@](O2)(C(=O)O1)C)C)[C@H]3[C@@H](C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@@H](C=C6[C@@]5(C(=O)C=CC6)C)O)C)OC(=O)C
InChI
InChI=1S/C30H40O7/c1-15(22-14-28(4)30(6,37-28)26(34)36-22)25-21(35-16(2)31)13-19-24-18(10-11-27(19,25)3)29(5)17(12-20(24)32)8-7-9-23(29)33/h7,9,12,15,18-22,24-25,32H,8,10-11,13-14H2,1-6H3/t15-,18+,19+,20-,21-,22-,24-,25+,27+,28+,29+,30-/m1/s1
InChIKey
XSCVNOMBPPHGJM-UKNYXUSTSA-N
Compound name
[(7S,8S,9S,10R,13S,14S,16R,17R)-17-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2774 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 216.3
[M+Na]+ 535.26662 223.2
[M-H]- 511.27012 223.8
[M+NH4]+ 530.31122 227.7
[M+K]+ 551.24056 223.2
[M+H-H2O]+ 495.27466 211.7
[M+HCOO]- 557.27560 214.8
[M+CH3COO]- 571.29125 222.4
[M+Na-2H]- 533.25207 214.9
[M]+ 512.27685 220.5
[M]- 512.27795 220.5
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.