CID 453503

Acetylphenylalanyl deriv.

Structural Information

Molecular Formula
C40H57N9O8
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C40H57N9O8/c1-4-24(2)35(36(43)53)48-37(54)29(17-18-33(41)51)46-40(57)32-16-11-19-49(32)23-28(20-26-12-7-5-8-13-26)45-38(55)31(22-34(42)52)47-39(56)30(44-25(3)50)21-27-14-9-6-10-15-27/h5-10,12-15,24,28-32,35H,4,11,16-23H2,1-3H3,(H2,41,51)(H2,42,52)(H2,43,53)(H,44,50)(H,45,55)(H,46,57)(H,47,56)(H,48,54)/t24-,28-,29-,30-,31-,32-,35-/m0/s1
InChIKey
HNMHTDSBXFYOBG-CQLWIXMTSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropyl]pyrrolidine-2-carbonyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

791.433 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.44028 279.5
[M+Na]+ 814.42222 278.5
[M-H]- 790.42572 284.0
[M+NH4]+ 809.46682 282.5
[M+K]+ 830.39616 277.5
[M+H-H2O]+ 774.43026 255.2
[M+HCOO]- 836.43120 282.5
[M+CH3COO]- 850.44685 284.9
[M+Na-2H]- 812.40767 314.4
[M]+ 791.43245 323.2
[M]- 791.43355 323.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.