CID 501743

Phch2ch2co-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C35H49N5O6
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C35H49N5O6/c1-5-23(4)30(34(45)38-29(22(2)3)32(36)43)39-33(44)27-17-12-20-40(27)35(46)31(42)26(21-25-15-10-7-11-16-25)37-28(41)19-18-24-13-8-6-9-14-24/h6-11,13-16,22-23,26-27,29-31,42H,5,12,17-21H2,1-4H3,(H2,36,43)(H,37,41)(H,38,45)(H,39,44)/t23-,26+,27+,29+,30+,31+/m1/s1
InChIKey
DRUHGULIYCHBJI-KDUHEPANSA-N
Compound name
(2S)-N-[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S,3S)-2-hydroxy-4-phenyl-3-(3-phenylpropanoylamino)butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.3683 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.37558 252.5
[M+Na]+ 658.35752 243.0
[M-H]- 634.36102 256.0
[M+NH4]+ 653.40212 249.6
[M+K]+ 674.33146 244.4
[M+H-H2O]+ 618.36556 242.3
[M+HCOO]- 680.36650 261.2
[M+CH3COO]- 694.38215 277.7
[M+Na-2H]- 656.34297 238.8
[M]+ 635.36775 247.9
[M]- 635.36885 247.9
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.