CID 131750963

93376-70-6

Structural Information

Molecular Formula
C33H30O7
SMILES
CC1=CC2C3C(C1)(C4=C(C(C3(OC5=C2C(=C6C(=C5)OC7=CC(=CC(=C76)O)C)C)O)O)OC8=CC(=CC(=C84)O)C)C
InChI
InChI=1S/C33H30O7/c1-13-7-18(34)26-20(9-13)38-22-11-23-24(16(4)25(22)26)17-6-15(3)12-32(5)28-27-19(35)8-14(2)10-21(27)39-29(28)31(36)33(37,40-23)30(17)32/h6-11,17,30-31,34-37H,12H2,1-5H3
InChIKey
JCRLYBYVQJKZSH-UHFFFAOYSA-N
Compound name
3,8,22,27,29-pentamethyl-11,15,19-trioxaoctacyclo[14.14.1.02,14.04,12.05,10.018,26.020,25.027,31]hentriaconta-2(14),3,5,7,9,12,18(26),20,22,24,29-undecaene-6,16,17,24-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.19916 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.20644 230.1
[M+Na]+ 561.18838 246.4
[M+NH4]+ 556.23298 241.0
[M+K]+ 577.16232 238.8
[M-H]- 537.19188 237.7
[M+Na-2H]- 559.17383 228.1
[M]+ 538.19861 235.4
[M]- 538.19971 235.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.