CID 16078245

Hydroxy-methoxy-tetramethyl-bis(3-methylbut-2-enyl)[?]dione

Structural Information

Molecular Formula
C34H40O7
SMILES
CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)CC=C(C)C)OC)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C34H40O7/c1-18(2)10-11-21-27-20(13-14-30(5,6)39-27)25(35)24-26(36)22-16-32(38-9)17-23-31(7,8)41-33(29(32)37,15-12-19(3)4)34(22,23)40-28(21)24/h10,12-14,16,23,35H,11,15,17H2,1-9H3/t23?,32-,33-,34+/m1/s1
InChIKey
USLTUZOWPRBQKK-FJUQNHQRSA-N
Compound name
(2R,17S,19S)-12-hydroxy-17-methoxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2774 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.28468 221.1
[M+Na]+ 583.26662 227.8
[M-H]- 559.27012 223.4
[M+NH4]+ 578.31122 238.2
[M+K]+ 599.24056 225.9
[M+H-H2O]+ 543.27466 210.1
[M+HCOO]- 605.27560 217.1
[M+CH3COO]- 619.29125 226.3
[M+Na-2H]- 581.25207 224.2
[M]+ 560.27685 230.7
[M]- 560.27795 230.7
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.