CID 6475513

(s)-phenylglycine-ome-integric acid

Structural Information

Molecular Formula
C34H43NO8
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)ON[C@@H](C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C34H43NO8/c1-7-8-12-21(2)17-22(3)31(38)42-29-16-15-26(34(5)19-25(23(4)20-36)28(37)18-27(29)34)32(39)43-35-30(33(40)41-6)24-13-10-9-11-14-24/h9-11,13-14,17-18,20-21,25-26,29-30,35H,4,7-8,12,15-16,19H2,1-3,5-6H3/b22-17-/t21?,25-,26+,29+,30-,34+/m0/s1
InChIKey
YNPRNMQEBKCOCS-XLVBVHDESA-N
Compound name
[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino] (1S,4R,7S,8aR)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.2989 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.30618 239.7
[M+Na]+ 616.28812 237.3
[M-H]- 592.29162 243.3
[M+NH4]+ 611.33272 243.7
[M+K]+ 632.26206 236.4
[M+H-H2O]+ 576.29616 231.4
[M+HCOO]- 638.29710 247.7
[M+CH3COO]- 652.31275 265.0
[M+Na-2H]- 614.27357 230.2
[M]+ 593.29835 242.0
[M]- 593.29945 242.0
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.