CID 5486825

Dtxsid301313465

Structural Information

Molecular Formula
C27H27NO4
SMILES
C1CC1CN2CC[C@]34[C@@H]5C(=O)C(=CC6=CC=CC=C6)C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O
InChI
InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/t21-,25+,26+,27-/m1/s1
InChIKey
WXOUFNFMPVMGFZ-NVSKSXHLSA-N
Compound name
(4R,4aS,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

99
References

0
Patents

429.194 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20128 198.3
[M+Na]+ 452.18322 205.3
[M-H]- 428.18672 205.5
[M+NH4]+ 447.22782 208.3
[M+K]+ 468.15716 199.5
[M+H-H2O]+ 412.19126 188.5
[M+HCOO]- 474.19220 202.9
[M+CH3COO]- 488.20785 204.9
[M+Na-2H]- 450.16867 199.2
[M]+ 429.19345 198.2
[M]- 429.19455 198.2
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.