CID 501753

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

Structural Information

Molecular Formula
C32H49N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)NCC3CCCCC3)O
InChI
InChI=1S/C32H49N5O7/c1-32(2,3)44-31(43)36-24(19-21-11-6-4-7-12-21)27(39)30(42)37-18-10-15-25(37)29(41)35-23(16-17-26(33)38)28(40)34-20-22-13-8-5-9-14-22/h4,6-7,11-12,22-25,27,39H,5,8-10,13-20H2,1-3H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,43)/t23-,24-,25-,27-/m0/s1
InChIKey
XADWDOYUJLCDNT-XLXZRNDBSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[(2S)-2-[[(2S)-5-amino-1-(cyclohexylmethylamino)-1,5-dioxopentan-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

615.3632 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.37048 240.2
[M+Na]+ 638.35242 230.3
[M-H]- 614.35592 242.9
[M+NH4]+ 633.39702 238.3
[M+K]+ 654.32636 232.0
[M+H-H2O]+ 598.36046 230.8
[M+HCOO]- 660.36140 247.3
[M+CH3COO]- 674.37705 269.8
[M+Na-2H]- 636.33787 230.8
[M]+ 615.36265 233.0
[M]- 615.36375 233.0
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.