CID 49770537

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

Structural Information

Molecular Formula
C32H42O7
SMILES
CC1=CC[C@@H](OC1=O)[C@@H](C)C2C[C@H]([C@@]3([C@@]2(CCC4=C3CC[C@@]5(C(=C4)C=CC(=O)OC5(C)C)O)C)C)OC(=O)C
InChI
InChI=1S/C32H42O7/c1-18-8-10-25(38-28(18)35)19(2)24-17-26(37-20(3)33)31(7)23-13-15-32(36)22(9-11-27(34)39-29(32,4)5)16-21(23)12-14-30(24,31)6/h8-9,11,16,19,24-26,36H,10,12-15,17H2,1-7H3/t19-,24?,25+,26+,30+,31+,32-/m0/s1
InChIKey
XJXZBYGMEHOTKU-SGPVYNPZSA-N
Compound name
[(9S,13R,14R,17R)-9-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-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 221.3
[M+Na]+ 561.28222 228.5
[M-H]- 537.28572 231.0
[M+NH4]+ 556.32682 233.6
[M+K]+ 577.25616 226.3
[M+H-H2O]+ 521.29026 217.3
[M+HCOO]- 583.29120 225.5
[M+CH3COO]- 597.30685 248.0
[M+Na-2H]- 559.26767 218.8
[M]+ 538.29245 219.1
[M]- 538.29355 219.1
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.