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

4
Patents

362.18417 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19145 186.6
[M+Na]+ 385.17339 189.4
[M-H]- 361.17689 190.0
[M+NH4]+ 380.21799 198.2
[M+K]+ 401.14733 187.6
[M+H-H2O]+ 345.18143 179.1
[M+HCOO]- 407.18237 202.5
[M+CH3COO]- 421.19802 213.5
[M+Na-2H]- 383.15884 184.5
[M]+ 362.18362 186.5
[M]- 362.18472 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