CID 504768

N[-n-.alpha.-(3,4-dihydroxybenzoyl)-o-.gamma.-cyclohexyl-l-aspartyl]dopamine

Structural Information

Molecular Formula
C25H30N2O8
SMILES
C1CCC(CC1)OC(=O)C[C@@H](C(=O)NCCC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C25H30N2O8/c28-19-8-6-15(12-21(19)30)10-11-26-25(34)18(14-23(32)35-17-4-2-1-3-5-17)27-24(33)16-7-9-20(29)22(31)13-16/h6-9,12-13,17-18,28-31H,1-5,10-11,14H2,(H,26,34)(H,27,33)/t18-/m0/s1
InChIKey
HTWXJYTVEUTNJA-SFHVURJKSA-N
Compound name
cyclohexyl (3S)-3-[(3,4-dihydroxybenzoyl)amino]-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.20023 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.20751 210.7
[M+Na]+ 509.18945 208.8
[M-H]- 485.19295 213.3
[M+NH4]+ 504.23405 213.1
[M+K]+ 525.16339 207.1
[M+H-H2O]+ 469.19749 200.9
[M+HCOO]- 531.19843 222.2
[M+CH3COO]- 545.21408 236.3
[M+Na-2H]- 507.17490 205.8
[M]+ 486.19968 206.3
[M]- 486.20078 206.3
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.