CID 501755

Boc-val-(2r, 3s)-ahpba-phe-val-nh-ibu

Structural Information

Molecular Formula
C38H57N5O7
SMILES
CC(C)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C38H57N5O7/c1-23(2)22-39-34(46)30(24(3)4)42-33(45)29(21-27-18-14-11-15-19-27)41-36(48)32(44)28(20-26-16-12-10-13-17-26)40-35(47)31(25(5)6)43-37(49)50-38(7,8)9/h10-19,23-25,28-32,44H,20-22H2,1-9H3,(H,39,46)(H,40,47)(H,41,48)(H,42,45)(H,43,49)/t28-,29-,30-,31-,32+/m0/s1
InChIKey
YDTZOFRKJSQSOS-QEUNAIBPSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.4258 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.43308 234.6
[M+Na]+ 718.41502 253.6
[M-H]- 694.41852 252.5
[M+NH4]+ 713.45962 251.3
[M+K]+ 734.38896 248.8
[M+H-H2O]+ 678.42306 237.7
[M+HCOO]- 740.42400 217.9
[M+CH3COO]- 754.43965 292.3
[M+Na-2H]- 716.40047 293.4
[M]+ 695.42525 226.7
[M]- 695.42635 226.7
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.