CID 134816087

[hydroxy-(hydroxymethyl)-isobutoxy-tetramethyl-oxo-[?]yl] acetate

Structural Information

Molecular Formula
C26H38O6
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CO)C)O)OCC(C)C)OC(=O)C
InChI
InChI=1S/C26H38O6/c1-13(2)12-31-26-22(24(26,6)7)20-10-17(11-27)9-18-19(8-14(3)21(18)29)25(20,30)15(4)23(26)32-16(5)28/h8,10,13,15,18-20,22-23,27,30H,9,11-12H2,1-7H3/t15-,18+,19-,20+,22-,23-,25+,26-/m1/s1
InChIKey
CCHRGHRANZJECI-LNTZXPBPSA-N
Compound name
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropoxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.26685 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.27413 197.5
[M+Na]+ 469.25607 205.0
[M-H]- 445.25957 202.2
[M+NH4]+ 464.30067 211.1
[M+K]+ 485.23001 203.7
[M+H-H2O]+ 429.26411 196.6
[M+HCOO]- 491.26505 204.6
[M+CH3COO]- 505.28070 234.3
[M+Na-2H]- 467.24152 195.8
[M]+ 446.26630 203.2
[M]- 446.26740 203.2
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.