CID 6443790

Cis-clovamide

Structural Information

Molecular Formula
C18H17NO7
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)/C=C\C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-/t12-/m0/s1
InChIKey
GPZFXSWMDFBRGS-RYBZSIHZSA-N
Compound name
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

128
Patents

359.1005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10778 180.4
[M+Na]+ 382.08972 184.7
[M-H]- 358.09322 180.7
[M+NH4]+ 377.13432 188.8
[M+K]+ 398.06366 181.0
[M+H-H2O]+ 342.09776 172.8
[M+HCOO]- 404.09870 195.6
[M+CH3COO]- 418.11435 207.5
[M+Na-2H]- 380.07517 178.4
[M]+ 359.09995 178.4
[M]- 359.10105 178.4
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