CID 6479440

Garciosaterpene b

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@]2(C1=CC[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-29(6)22(21)11-12-24-28(5)16-15-25(31)27(3,4)23(28)14-18-30(24,29)7/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24+,25+,28+,29+,30+/m1/s1
InChIKey
GFLIQEABBVFGSA-VDKFYWIMSA-N
Compound name
(E,6R)-6-[(3S,5R,8S,9S,10R,14R,17R)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 216.6
[M+Na]+ 479.34957 219.4
[M-H]- 455.35307 216.9
[M+NH4]+ 474.39417 236.5
[M+K]+ 495.32351 213.0
[M+H-H2O]+ 439.35761 211.8
[M+HCOO]- 501.35855 217.9
[M+CH3COO]- 515.37420 235.5
[M+Na-2H]- 477.33502 210.9
[M]+ 456.35980 211.4
[M]- 456.36090 211.4
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.