CID 71594674

[hydroxy-dimethyl-methylene-[(e)-3-methylpent-2-enoyl]oxy-oxo-[?]yl] 3-hydroxy-3-methyl-pentanoate

Structural Information

Molecular Formula
C27H38O8
SMILES
CC/C(=C/C(=O)O[C@H]1C2[C@@H](C([C@H](C3[C@]1([C@@H](C=C3)O)C)C)OC(=O)C2=C)OC(=O)CC(C)(CC)O)/C
InChI
InChI=1S/C27H38O8/c1-8-14(3)12-19(29)34-24-21-16(5)25(31)35-22(15(4)17-10-11-18(28)27(17,24)7)23(21)33-20(30)13-26(6,32)9-2/h10-12,15,17-18,21-24,28,32H,5,8-9,13H2,1-4,6-7H3/b14-12+/t15-,17?,18+,21?,22?,23-,24-,26?,27-/m0/s1
InChIKey
RTPQFDHLJMUAOQ-CRVLUFGDSA-N
Compound name
[(2S,3S,4R,8S,13S)-4-hydroxy-3,8-dimethyl-12-methylidene-2-[(E)-3-methylpent-2-enoyl]oxy-11-oxo-10-oxatricyclo[7.3.1.03,7]tridec-5-en-13-yl] 3-hydroxy-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.25668 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26396 211.7
[M+Na]+ 513.24590 214.2
[M-H]- 489.24940 213.6
[M+NH4]+ 508.29050 222.5
[M+K]+ 529.21984 216.3
[M+H-H2O]+ 473.25394 209.8
[M+HCOO]- 535.25488 216.7
[M+CH3COO]- 549.27053 239.9
[M+Na-2H]- 511.23135 207.9
[M]+ 490.25613 213.4
[M]- 490.25723 213.4
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.