CID 3063138

T-butyloxycarbonyl-tyrosyl-prolinal

Structural Information

Molecular Formula
C19H26N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C=O
InChI
InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)20-16(11-13-6-8-15(23)9-7-13)17(24)21-10-4-5-14(21)12-22/h6-9,12,14,16,23H,4-5,10-11H2,1-3H3,(H,20,25)/t14-,16-/m0/s1
InChIKey
ZFZNTIHHWQTRQS-HOCLYGCPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

362.18417 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.191446 186.6
[M+Na]+ 385.173388 189.4
[M-H]- 361.176894 190.0
[M+NH4]+ 380.217993 198.2
[M+K]+ 401.147328 187.6
[M+H-H2O]+ 345.181430 179.1
[M+HCOO]- 407.182371 202.5
[M+CH3COO]- 421.198021 213.5
[M+Na-2H]- 383.158836 184.5
[M]+ 362.18362142 186.5
[M]- 362.18471858 186.5
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

patents stripe