CID 134815509

Garciosaterpene d

Structural Information

Molecular Formula
C31H48O4
SMILES
C[C@H](/C=C/C=C(\C)/C(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C31H48O4/c1-20(10-9-11-21(2)26(33)35-8)22-14-16-29(6)24-13-12-23-27(3,4)25(32)15-17-30(23,7)31(24,34)19-18-28(22,29)5/h9-11,20,22-24,34H,12-19H2,1-8H3/b10-9+,21-11+/t20-,22-,23+,24?,28-,29+,30+,31-/m1/s1
InChIKey
UPWSDOSPRAVERD-RKXSILNUSA-N
Compound name
methyl (2E,4E,6R)-6-[(5R,9R,10S,13R,14S,17R)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.35526 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 217.7
[M+Na]+ 507.34448 221.4
[M-H]- 483.34798 219.0
[M+NH4]+ 502.38908 238.9
[M+K]+ 523.31842 215.5
[M+H-H2O]+ 467.35252 213.4
[M+HCOO]- 529.35346 219.3
[M+CH3COO]- 543.36911 240.1
[M+Na-2H]- 505.32993 213.3
[M]+ 484.35471 213.9
[M]- 484.35581 213.9
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.