CID 479496

209673-38-1

Structural Information

Molecular Formula
C28H40O4
SMILES
C[C@H]1[C@H]2CCC3=C4C=CC5CC(=O)CC[C@@]5([C@@]4(C(=O)CC23C[C@H]1[C@H]([C@H](C)C(C)C)O)O)C
InChI
InChI=1S/C28H40O4/c1-15(2)16(3)25(31)20-13-27-14-24(30)28(32)23(22(27)9-8-21(27)17(20)4)7-6-18-12-19(29)10-11-26(18,28)5/h6-7,15-18,20-21,25,31-32H,8-14H2,1-5H3/t16-,17-,18?,20-,21-,25+,26+,27?,28-/m1/s1
InChIKey
FHVPLUBHHVAIQD-DDCZUTDHSA-N
Compound name
(5R,6S,7R,12R,13S)-12-hydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-diene-11,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.29266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29994 211.3
[M+Na]+ 463.28188 215.0
[M-H]- 439.28538 214.1
[M+NH4]+ 458.32648 232.1
[M+K]+ 479.25582 208.7
[M+H-H2O]+ 423.28992 207.0
[M+HCOO]- 485.29086 214.1
[M+CH3COO]- 499.30651 232.1
[M+Na-2H]- 461.26733 204.4
[M]+ 440.29211 206.3
[M]- 440.29321 206.3
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.