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

0
Patents

306.10382 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.11110 170.5
[M+Na]+ 329.09304 176.4
[M-H]- 305.09654 171.0
[M+NH4]+ 324.13764 185.6
[M+K]+ 345.06698 171.7
[M+H-H2O]+ 289.10108 164.0
[M+HCOO]- 351.10202 184.6
[M+CH3COO]- 365.11767 200.3
[M+Na-2H]- 327.07849 170.4
[M]+ 306.10327 173.4
[M]- 306.10437 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

No patent data available for this compound.