CID 10428959

N-caffeoyltryptophan

Structural Information

Molecular Formula
C20H18N2O5
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+
InChIKey
XITPERBRJNUFSB-SOFGYWHQSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

366.12158 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12886 184.0
[M+Na]+ 389.11080 189.3
[M-H]- 365.11430 185.6
[M+NH4]+ 384.15540 194.3
[M+K]+ 405.08474 183.6
[M+H-H2O]+ 349.11884 176.4
[M+HCOO]- 411.11978 200.4
[M+CH3COO]- 425.13543 209.3
[M+Na-2H]- 387.09625 184.0
[M]+ 366.12103 182.9
[M]- 366.12213 182.9
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