CID 501733

Boc-(2s, 3s)- ahpba-pro-ile-nh-ch2-c6h11

Structural Information

Molecular Formula
C32H50N4O6
SMILES
CC(C)[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H50N4O6/c1-21(2)26(29(39)33-20-23-15-10-7-11-16-23)35-28(38)25-17-12-18-36(25)30(40)27(37)24(19-22-13-8-6-9-14-22)34-31(41)42-32(3,4)5/h6,8-9,13-14,21,23-27,37H,7,10-12,15-20H2,1-5H3,(H,33,39)(H,34,41)(H,35,38)/t24-,25-,26-,27-/m0/s1
InChIKey
PNEPKDYVHHTMTR-FWEHEUNISA-N
Compound name
tert-butyl N-[(2S,3S)-4-[(2S)-2-[[(2S)-1-(cyclohexylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.37305 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.38033 238.5
[M+Na]+ 609.36227 229.6
[M-H]- 585.36577 241.8
[M+NH4]+ 604.40687 238.6
[M+K]+ 625.33621 230.4
[M+H-H2O]+ 569.37031 229.4
[M+HCOO]- 631.37125 244.7
[M+CH3COO]- 645.38690 262.9
[M+Na-2H]- 607.34772 228.3
[M]+ 586.37250 232.2
[M]- 586.37360 232.2
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.