CID 501712

Boc-phe-asn-(2r, 3s)-ahpba-nh-ch2-c6h11

Structural Information

Molecular Formula
C35H49N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C(=O)NCC3CCCCC3)O
InChI
InChI=1S/C35H49N5O7/c1-35(2,3)47-34(46)40-27(20-24-15-9-5-10-16-24)31(43)39-28(21-29(36)41)32(44)38-26(19-23-13-7-4-8-14-23)30(42)33(45)37-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,30,42H,6,11-12,17-22H2,1-3H3,(H2,36,41)(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t26-,27-,28-,30+/m0/s1
InChIKey
VTRDFJRKHROYKC-VNDOHOEKSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-4-(cyclohexylmethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3632 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.37048 247.9
[M+Na]+ 674.35242 236.9
[M-H]- 650.35592 251.0
[M+NH4]+ 669.39702 243.3
[M+K]+ 690.32636 239.4
[M+H-H2O]+ 634.36046 237.2
[M+HCOO]- 696.36140 257.2
[M+CH3COO]- 710.37705 279.9
[M+Na-2H]- 672.33787 240.6
[M]+ 651.36265 241.4
[M]- 651.36375 241.4
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.