CID 131753007

2-(2-methylbutanoyl)-9-(3-methyl-2e-pentenoyl)-2b,9a-dihydroxy-4z,10(14)-oplopadien-3-one

Structural Information

Molecular Formula
C26H38O5
SMILES
CCC(C)C(=O)OC1C2C(C(CC(C2=C)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=O
InChI
InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-
InChIKey
XTQQLVJPORCMAK-XIMUYODMSA-N
Compound name
[(1Z)-1-ethylidene-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

430.2719 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.27918 204.6
[M+Na]+ 453.26112 207.6
[M-H]- 429.26462 207.3
[M+NH4]+ 448.30572 217.7
[M+K]+ 469.23506 204.0
[M+H-H2O]+ 413.26916 199.9
[M+HCOO]- 475.27010 215.2
[M+CH3COO]- 489.28575 235.8
[M+Na-2H]- 451.24657 192.5
[M]+ 430.27135 206.4
[M]- 430.27245 206.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.