CID 390110

Nsc687101

Structural Information

Molecular Formula
C30H32O6
SMILES
CC1(CCC2=C3C(=C(C=C2O1)OC)C4C(C5=CC(=C(C=C5O4)OCC6=CC=CC=C6)O)C(O3)(C)C)C
InChI
InChI=1S/C30H32O6/c1-29(2)12-11-18-22(35-29)15-24(32-5)25-27(18)36-30(3,4)26-19-13-20(31)23(14-21(19)34-28(25)26)33-16-17-9-7-6-8-10-17/h6-10,13-15,26,28,31H,11-12,16H2,1-5H3
InChIKey
IWUGMQXSXBFMSQ-UHFFFAOYSA-N
Compound name
21-methoxy-11,11,17,17-tetramethyl-6-phenylmethoxy-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),4,6,8,13,19-hexaen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.21988 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22716 219.6
[M+Na]+ 511.20910 228.5
[M-H]- 487.21260 230.2
[M+NH4]+ 506.25370 232.0
[M+K]+ 527.18304 227.0
[M+H-H2O]+ 471.21714 209.4
[M+HCOO]- 533.21808 227.8
[M+CH3COO]- 547.23373 227.9
[M+Na-2H]- 509.19455 221.3
[M]+ 488.21933 225.8
[M]- 488.22043 225.8
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.