CID 16743553

6-hydroxy-iaa-valine

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=C1C=CC(=C2)O
InChI
InChI=1S/C15H18N2O4/c1-8(2)14(15(20)21)17-13(19)5-9-7-16-12-6-10(18)3-4-11(9)12/h3-4,6-8,14,16,18H,5H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKey
SEUUNRVBBVWRRE-AWEZNQCLSA-N
Compound name
(2S)-2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

290.12665 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.133926 166.8
[M+Na]+ 313.115868 172.5
[M-H]- 289.119374 166.4
[M+NH4]+ 308.160473 181.3
[M+K]+ 329.089808 169.2
[M+H-H2O]+ 273.123910 160.4
[M+HCOO]- 335.124851 183.8
[M+CH3COO]- 349.140501 198.9
[M+Na-2H]- 311.101316 166.6
[M]+ 290.12610142 166.6
[M]- 290.12719858 166.6
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

No patent data available for this compound.