CID 134815528

Garciosaterpene e

Structural Information

Molecular Formula
C30H46O5
SMILES
C[C@H](/C=C/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(C[C@@H]([C@]3(C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C
InChI
InChI=1S/C30H46O5/c1-18(9-8-10-19(2)25(33)34)20-13-15-27(5)22-12-11-21-26(3,4)23(31)14-16-28(21,6)30(22,35)24(32)17-29(20,27)7/h8-10,18,20-22,24,32,35H,11-17H2,1-7H3,(H,33,34)/b9-8+,19-10+/t18-,20-,21+,22?,24+,27+,28+,29-,30+/m1/s1
InChIKey
XFHZTJVXKCHCKZ-CLTFGTKDSA-N
Compound name
(2E,4E,6R)-6-[(5R,9R,10S,11S,13R,14S,17R)-9,11-dihydroxy-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-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.33453 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 216.7
[M+Na]+ 509.32375 220.7
[M-H]- 485.32725 215.7
[M+NH4]+ 504.36835 236.6
[M+K]+ 525.29769 214.6
[M+H-H2O]+ 469.33179 214.2
[M+HCOO]- 531.33273 215.7
[M+CH3COO]- 545.34838 237.5
[M+Na-2H]- 507.30920 212.4
[M]+ 486.33398 211.5
[M]- 486.33508 211.5
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.