CID 49770535

[[(1s)-1-[(2s,3r)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-tetramethyl-oxo-[?]yl] acetate

Structural Information

Molecular Formula
C32H42O7
SMILES
CC1=C[C@H]([C@@H](OC1=O)[C@@H](C)C2C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C)OC(=O)C)O
InChI
InChI=1S/C32H42O7/c1-17-14-25(34)28(38-29(17)36)18(2)24-16-26(37-19(3)33)32(7)23-10-9-22-20(8-11-27(35)39-30(22,4)5)15-21(23)12-13-31(24,32)6/h8,11,14-15,18,22,24-26,28,34H,9-10,12-13,16H2,1-7H3/t18-,22+,24?,25+,26+,28-,31+,32+/m0/s1
InChIKey
XNFBOJFRJTXMJL-ZTFVBQRESA-N
Compound name
[(9R,13R,14R,17R)-16-[(1S)-1-[(2S,3R)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-14-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.30028 223.1
[M+Na]+ 561.28222 229.9
[M-H]- 537.28572 233.1
[M+NH4]+ 556.32682 234.2
[M+K]+ 577.25616 228.8
[M+H-H2O]+ 521.29026 219.8
[M+HCOO]- 583.29120 227.4
[M+CH3COO]- 597.30685 249.4
[M+Na-2H]- 559.26767 219.2
[M]+ 538.29245 220.9
[M]- 538.29355 220.9
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.