CID 134815552

Garciosaterpene f

Structural Information

Molecular Formula
C32H48O5
SMILES
C[C@H](C[C@H](/C=C(\C)/C(=O)O)OC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C32H48O5/c1-19(17-22(37-21(3)33)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(34)13-14-30(26,6)24(25)12-16-31(23,32)7/h12,18-19,22-23,25-26H,9-11,13-17H2,1-8H3,(H,35,36)/b20-18+/t19-,22-,23-,25?,26+,30-,31-,32+/m1/s1
InChIKey
WOBOREWLFXLQAP-UNBJAHHZSA-N
Compound name
(E,4R,6R)-4-acetyloxy-2-methyl-6-[(5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.35016 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.35744 224.5
[M+Na]+ 535.33938 226.4
[M-H]- 511.34288 225.4
[M+NH4]+ 530.38398 242.2
[M+K]+ 551.31332 222.3
[M+H-H2O]+ 495.34742 220.6
[M+HCOO]- 557.34836 225.2
[M+CH3COO]- 571.36401 247.3
[M+Na-2H]- 533.32483 217.6
[M]+ 512.34961 222.1
[M]- 512.35071 222.1
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.