CID 171120980

Pharaonoid a

Structural Information

Molecular Formula
C29H46O5
SMILES
C[C@@H]1C=CCC(=O)O[C@@H]1[C@H]([C@@H]2C[C@@H](C[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)OC(=O)C)O
InChI
InChI=1S/C29H46O5/c1-17(2)18(3)11-12-19(4)24-13-14-25-23(15-22(33-21(6)30)16-29(24,25)7)27(32)28-20(5)9-8-10-26(31)34-28/h8-9,11-12,17-20,22-25,27-28,32H,10,13-16H2,1-7H3/b12-11+/t18-,19+,20+,22-,23+,24+,25-,27-,28-,29+/m0/s1
InChIKey
IWVFQZFIECYGSC-XYUFQSBNSA-N
Compound name
[(3R,3aR,5S,7R,7aS)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-[(S)-hydroxy-[(2S,3R)-3-methyl-7-oxo-3,6-dihydro-2H-oxepin-2-yl]methyl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.33453 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 214.1
[M+Na]+ 497.32375 212.7
[M-H]- 473.32725 219.5
[M+NH4]+ 492.36835 223.9
[M+K]+ 513.29769 214.5
[M+H-H2O]+ 457.33179 209.6
[M+HCOO]- 519.33273 219.4
[M+CH3COO]- 533.34838 239.2
[M+Na-2H]- 495.30920 203.3
[M]+ 474.33398 209.4
[M]- 474.33508 209.4
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.