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]+ 485.362536 217.7
[M+Na]+ 507.344478 221.4
[M-H]- 483.347984 219.0
[M+NH4]+ 502.389083 238.9
[M+K]+ 523.318418 215.5
[M+H-H2O]+ 467.352520 213.4
[M+HCOO]- 529.353461 219.3
[M+CH3COO]- 543.369111 240.1
[M+Na-2H]- 505.329926 213.3
[M]+ 484.35471142 213.9
[M]- 484.35580858 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.