CID 44260116

4-o-alpha-cadinylangolensin

Structural Information

Molecular Formula
C31H40O4
SMILES
CC1=CC2C(CC[C@](C2CC1)(C)OC3=CC(=C(C=C3)C(=O)C(C)C4=CC=C(C=C4)OC)O)C(C)C
InChI
InChI=1S/C31H40O4/c1-19(2)25-15-16-31(5,28-14-7-20(3)17-27(25)28)35-24-12-13-26(29(32)18-24)30(33)21(4)22-8-10-23(34-6)11-9-22/h8-13,17-19,21,25,27-28,32H,7,14-16H2,1-6H3/t21?,25?,27?,28?,31-/m0/s1
InChIKey
RVLYYCCWEKBFCF-KFEYKLBZSA-N
Compound name
1-[4-[[(1S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-2-hydroxyphenyl]-2-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.29266 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.29994 220.4
[M+Na]+ 499.28188 222.6
[M-H]- 475.28538 227.7
[M+NH4]+ 494.32648 229.8
[M+K]+ 515.25582 218.6
[M+H-H2O]+ 459.28992 210.3
[M+HCOO]- 521.29086 230.0
[M+CH3COO]- 535.30651 242.0
[M+Na-2H]- 497.26733 214.2
[M]+ 476.29211 219.3
[M]- 476.29321 219.3
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.