CID 171120158

Exodeconolide f

Structural Information

Molecular Formula
C28H38O5
SMILES
CC1=C(C(=O)OC(C1)C(C)[C@H]2CC(C3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)C
InChI
InChI=1S/C28H38O5/c1-15-13-22(33-25(31)16(15)2)17(3)21-14-24(30)28(32)20-10-9-18-7-6-8-23(29)27(18,5)19(20)11-12-26(21,28)4/h6,8-9,17,19-22,24,30,32H,7,10-14H2,1-5H3/t17?,19-,20+,21+,22?,24?,26+,27-,28?/m0/s1
InChIKey
JPXKTHKROZWEPM-JWPPCCPWSA-N
Compound name
2-[1-[(8R,9S,10R,13R,17R)-14,15-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.2719 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27918 210.0
[M+Na]+ 477.26112 215.7
[M-H]- 453.26462 215.5
[M+NH4]+ 472.30572 226.9
[M+K]+ 493.23506 211.1
[M+H-H2O]+ 437.26916 203.3
[M+HCOO]- 499.27010 213.2
[M+CH3COO]- 513.28575 216.7
[M+Na-2H]- 475.24657 206.6
[M]+ 454.27135 206.0
[M]- 454.27245 206.0
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.