CID 3006134

Schembl3754029

Structural Information

Molecular Formula
C21H34N2O
SMILES
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1NCCNCCC3=CC=CC=C3OC
InChI
InChI=1S/C21H34N2O/c1-15-18-13-17(21(18,2)3)14-19(15)23-12-11-22-10-9-16-7-5-6-8-20(16)24-4/h5-8,15,17-19,22-23H,9-14H2,1-4H3/t15-,17+,18-,19-/m1/s1
InChIKey
YDSVNGTTZWQEJO-QXCFHYIPSA-N
Compound name
N-[2-(2-methoxyphenyl)ethyl]-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

330.26712 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.27440 194.6
[M+Na]+ 353.25634 196.5
[M-H]- 329.25984 195.4
[M+NH4]+ 348.30094 207.8
[M+K]+ 369.23028 195.7
[M+H-H2O]+ 313.26438 182.3
[M+HCOO]- 375.26532 207.1
[M+CH3COO]- 389.28097 225.6
[M+Na-2H]- 351.24179 199.5
[M]+ 330.26657 206.7
[M]- 330.26767 206.7
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

patents stripe