CID 13174961

62029-63-4

Structural Information

Molecular Formula
C23H36N2O2
SMILES
CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)NC(=C2C[C@@H](C(=O)O)N)C(C)(C)C
InChI
InChI=1S/C23H36N2O2/c1-21(2,3)13-10-14-15(12-17(24)20(26)27)19(23(7,8)9)25-18(14)16(11-13)22(4,5)6/h10-11,17,25H,12,24H2,1-9H3,(H,26,27)/t17-/m0/s1
InChIKey
IQMAPACPGQFJNG-KRWDZBQOSA-N
Compound name
(2S)-2-amino-3-(2,5,7-tritert-butyl-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

133
Patents

372.27768 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.28496 196.6
[M+Na]+ 395.26690 202.8
[M-H]- 371.27040 197.3
[M+NH4]+ 390.31150 209.7
[M+K]+ 411.24084 198.7
[M+H-H2O]+ 355.27494 191.8
[M+HCOO]- 417.27588 208.3
[M+CH3COO]- 431.29153 221.7
[M+Na-2H]- 393.25235 196.2
[M]+ 372.27713 198.2
[M]- 372.27823 198.2
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.