CID 7650931

(indol-3-yl)butanoyl-l-cysteine

Structural Information

Molecular Formula
C15H18N2O3S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKey
LXMVSQPUILWDOQ-ZDUSSCGKSA-N
Compound name
(2R)-2-[4-(1H-indol-3-yl)butanoylamino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

306.10382 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.111096 170.5
[M+Na]+ 329.093038 176.4
[M-H]- 305.096544 171.0
[M+NH4]+ 324.137643 185.6
[M+K]+ 345.066978 171.7
[M+H-H2O]+ 289.101080 164.0
[M+HCOO]- 351.102021 184.6
[M+CH3COO]- 365.117671 200.3
[M+Na-2H]- 327.078486 170.4
[M]+ 306.10327142 173.4
[M]- 306.10436858 173.4
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

patents stripe