CID 17753820

2,6,8-trimethyl-3-amino-9-benzyl-9-methoxynonanoic acid

Structural Information

Molecular Formula
C20H33NO3
SMILES
C[C@H](CC[C@@H]([C@H](C)C(=O)O)N)C[C@H](C)[C@H](CC1=CC=CC=C1)OC
InChI
InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1
InChIKey
SWTFXINHZPXNOX-DZBHQSCQSA-N
Compound name
(2S,3S,6R,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

335.24603 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.25331 189.2
[M+Na]+ 358.23525 189.2
[M-H]- 334.23875 189.0
[M+NH4]+ 353.27985 200.8
[M+K]+ 374.20919 187.6
[M+H-H2O]+ 318.24329 181.6
[M+HCOO]- 380.24423 203.8
[M+CH3COO]- 394.25988 216.6
[M+Na-2H]- 356.22070 182.8
[M]+ 335.24548 189.2
[M]- 335.24658 189.2
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