CID 390104

Nsc687095

Structural Information

Molecular Formula
C27H26O5
SMILES
CC1(CCC2=CC3=C(C=C2O1)OCC4C3OC5=CC(=C(C=C45)O)OCC6=CC=CC=C6)C
InChI
InChI=1S/C27H26O5/c1-27(2)9-8-17-10-19-23(12-22(17)32-27)30-15-20-18-11-21(28)25(13-24(18)31-26(19)20)29-14-16-6-4-3-5-7-16/h3-7,10-13,20,26,28H,8-9,14-15H2,1-2H3
InChIKey
OSTOQUCGGDXHJH-UHFFFAOYSA-N
Compound name
17,17-dimethyl-6-phenylmethoxy-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.178 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18528 202.0
[M+Na]+ 453.16722 209.8
[M-H]- 429.17072 212.3
[M+NH4]+ 448.21182 214.4
[M+K]+ 469.14116 207.4
[M+H-H2O]+ 413.17526 192.5
[M+HCOO]- 475.17620 211.5
[M+CH3COO]- 489.19185 210.9
[M+Na-2H]- 451.15267 205.1
[M]+ 430.17745 204.6
[M]- 430.17855 204.6
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.