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]+ 332.22203 186.7
[M+Na]+ 354.20397 187.4
[M-H]- 330.20747 186.7
[M+NH4]+ 349.24857 198.5
[M+K]+ 370.17791 184.7
[M+H-H2O]+ 314.21201 179.3
[M+HCOO]- 376.21295 201.7
[M+CH3COO]- 390.22860 213.7
[M+Na-2H]- 352.18942 180.3
[M]+ 331.21420 185.1
[M]- 331.21530 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.