CID 129903232

[acetoxy-hydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] 2-methylbutanoate

Structural Information

Molecular Formula
C27H38O7
SMILES
CCC(C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@H]4[C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)CO
InChI
InChI=1S/C27H38O7/c1-8-13(2)24(31)34-27-22(25(27,6)7)20-11-17(12-28)10-18-19(9-14(3)21(18)30)26(20,32)15(4)23(27)33-16(5)29/h9,11,13,15,18-20,22-23,28,32H,8,10,12H2,1-7H3/t13?,15-,18+,19-,20+,22-,23-,26+,27-/m1/s1
InChIKey
VLQRBYYAEZBEJX-GGDKZDDZSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.26175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 201.9
[M+Na]+ 497.25097 208.8
[M-H]- 473.25447 206.4
[M+NH4]+ 492.29557 214.3
[M+K]+ 513.22491 208.2
[M+H-H2O]+ 457.25901 201.5
[M+HCOO]- 519.25995 208.1
[M+CH3COO]- 533.27560 238.5
[M+Na-2H]- 495.23642 199.4
[M]+ 474.26120 208.1
[M]- 474.26230 208.1
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.