CID 5288801

(2s,3s,8s,9s)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

Structural Information

Molecular Formula
C20H29NO3
SMILES
C[C@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)O)N)[C@@H](CC1=CC=CC=C1)OC
InChI
InChI=1S/C20H29NO3/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/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1
InChIKey
HJVCHYDYCYBBQX-AWKNMOFVSA-N
Compound name
(2S,3S,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.21475 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.222026 186.7
[M+Na]+ 354.203968 187.4
[M-H]- 330.207474 186.7
[M+NH4]+ 349.248573 198.5
[M+K]+ 370.177908 184.7
[M+H-H2O]+ 314.212010 179.3
[M+HCOO]- 376.212951 201.7
[M+CH3COO]- 390.228601 213.7
[M+Na-2H]- 352.189416 180.3
[M]+ 331.21420142 185.1
[M]- 331.21529858 185.1
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.