CID 484399

12-benzyloxytotara-8,11,13-triene

Structural Information

Molecular Formula
C27H36O
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OCC4=CC=CC=C4
InChI
InChI=1S/C27H36O/c1-19(2)22-16-21-12-13-25-26(3,4)14-9-15-27(25,5)23(21)17-24(22)28-18-20-10-7-6-8-11-20/h6-8,10-11,16-17,19,25H,9,12-15,18H2,1-5H3/t25-,27+/m0/s1
InChIKey
CVFCSPZLEBVGFV-AHKZPQOWSA-N
Compound name
(4aS,10aS)-1,1,4a-trimethyl-6-phenylmethoxy-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.2766 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.28388 197.8
[M+Na]+ 399.26582 202.6
[M-H]- 375.26932 204.5
[M+NH4]+ 394.31042 215.5
[M+K]+ 415.23976 196.7
[M+H-H2O]+ 359.27386 187.8
[M+HCOO]- 421.27480 210.2
[M+CH3COO]- 435.29045 206.1
[M+Na-2H]- 397.25127 198.3
[M]+ 376.27605 195.4
[M]- 376.27715 195.4
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.