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

134
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

literature stripe

Patent stripe

patents stripe