CID 3087875

St 574

Structural Information

Molecular Formula
C25H33NO3
SMILES
CC1=CC=C(C=C1)C(CN(CC2CC2)C3CCC4=CC(=C(C=C4C3)OC)OC)O
InChI
InChI=1S/C25H33NO3/c1-17-4-8-19(9-5-17)23(27)16-26(15-18-6-7-18)22-11-10-20-13-24(28-2)25(29-3)14-21(20)12-22/h4-5,8-9,13-14,18,22-23,27H,6-7,10-12,15-16H2,1-3H3
InChIKey
BNWJCCHCGYDYRW-UHFFFAOYSA-N
Compound name
2-[cyclopropylmethyl-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(4-methylphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.24603 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.25331 191.9
[M+Na]+ 418.23525 196.6
[M-H]- 394.23875 201.4
[M+NH4]+ 413.27985 199.0
[M+K]+ 434.20919 192.4
[M+H-H2O]+ 378.24329 182.9
[M+HCOO]- 440.24423 209.5
[M+CH3COO]- 454.25988 230.3
[M+Na-2H]- 416.22070 191.5
[M]+ 395.24548 195.5
[M]- 395.24658 195.5
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.