CID 501774

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

Structural Information

Molecular Formula
C33H44N6O7
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C33H44N6O7/c1-20(2)28(30(35)43)38-32(45)25-14-9-17-39(25)33(46)29(42)23(18-22-12-7-4-8-13-22)37-31(44)24(19-26(34)40)36-27(41)16-15-21-10-5-3-6-11-21/h3-8,10-13,20,23-25,28-29,42H,9,14-19H2,1-2H3,(H2,34,40)(H2,35,43)(H,36,41)(H,37,44)(H,38,45)/t23-,24-,25-,28-,29-/m0/s1
InChIKey
GPTQMLHTWLIRMJ-ROFHDDJXSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.32715 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.33443 247.9
[M+Na]+ 659.31637 249.9
[M-H]- 635.31987 250.8
[M+NH4]+ 654.36097 251.2
[M+K]+ 675.29031 240.0
[M+H-H2O]+ 619.32441 236.5
[M+HCOO]- 681.32535 252.2
[M+CH3COO]- 695.34100 279.2
[M+Na-2H]- 657.30182 276.1
[M]+ 636.32660 286.5
[M]- 636.32770 286.5
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.