CID 481812

(2s)-2-amino-n-[(1s,2r)-3-[[(2r,3s)-3-[[(2s)-2-amino-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C30H47N5O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N)O)O)N
InChI
InChI=1S/C30H47N5O4/c1-19(2)27(31)29(38)34-23(15-21-11-7-5-8-12-21)25(36)17-33-18-26(37)24(16-22-13-9-6-10-14-22)35-30(39)28(32)20(3)4/h5-14,19-20,23-28,33,36-37H,15-18,31-32H2,1-4H3,(H,34,38)(H,35,39)/t23-,24-,25+,26+,27-,28-/m0/s1
InChIKey
VEHBNRIKOQDGGD-HTZRZULMSA-N
Compound name
(2S)-2-amino-N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

541.3628 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.37008 237.2
[M+Na]+ 564.35202 229.0
[M-H]- 540.35552 237.1
[M+NH4]+ 559.39662 237.1
[M+K]+ 580.32596 229.6
[M+H-H2O]+ 524.36006 226.8
[M+HCOO]- 586.36100 248.4
[M+CH3COO]- 600.37665 264.3
[M+Na-2H]- 562.33747 225.6
[M]+ 541.36225 230.8
[M]- 541.36335 230.8
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.