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]+ 291.13393 166.8
[M+Na]+ 313.11587 172.5
[M-H]- 289.11937 166.4
[M+NH4]+ 308.16047 181.3
[M+K]+ 329.08981 169.2
[M+H-H2O]+ 273.12391 160.4
[M+HCOO]- 335.12485 183.8
[M+CH3COO]- 349.14050 198.9
[M+Na-2H]- 311.10132 166.6
[M]+ 290.12610 166.6
[M]- 290.12720 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.