CID 461043

Pro-n(2oh-1-oxo-3-boc-nh-4ph)bu

Structural Information

Molecular Formula
C21H30N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)N2CCC[C@H]2C(=O)OC)O
InChI
InChI=1S/C21H30N2O6/c1-21(2,3)29-20(27)22-15(13-14-9-6-5-7-10-14)17(24)18(25)23-12-8-11-16(23)19(26)28-4/h5-7,9-10,15-17,24H,8,11-13H2,1-4H3,(H,22,27)/t15-,16-,17+/m0/s1
InChIKey
KKFZTAIFAILXJT-YESZJQIVSA-N
Compound name
methyl (2S)-1-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.2104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.21768 197.0
[M+Na]+ 429.19962 197.3
[M-H]- 405.20312 199.9
[M+NH4]+ 424.24422 206.3
[M+K]+ 445.17356 197.1
[M+H-H2O]+ 389.20766 189.3
[M+HCOO]- 451.20860 210.5
[M+CH3COO]- 465.22425 221.5
[M+Na-2H]- 427.18507 192.8
[M]+ 406.20985 197.4
[M]- 406.21095 197.4
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.