CID 462703

(2r,4s,5s)-5-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]propanoyl]amino]-n-benzhydryl-4-hydroxy-2-methyl-6-phenyl-hexanamide

Structural Information

Molecular Formula
C32H40N4O4
SMILES
C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)O)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C32H40N4O4/c1-21(30(38)36-29(25-15-9-5-10-16-25)26-17-11-6-12-18-26)19-28(37)27(20-24-13-7-4-8-14-24)35-32(40)23(3)34-31(39)22(2)33/h4-18,21-23,27-29,37H,19-20,33H2,1-3H3,(H,34,39)(H,35,40)(H,36,38)/t21-,22+,23+,27+,28+/m1/s1
InChIKey
IKMSKZDMWZIVKE-HVTZTZCHSA-N
Compound name
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-benzhydryl-4-hydroxy-2-methyl-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.30493 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.31221 234.3
[M+Na]+ 567.29415 227.8
[M-H]- 543.29765 239.1
[M+NH4]+ 562.33875 234.6
[M+K]+ 583.26809 226.7
[M+H-H2O]+ 527.30219 223.1
[M+HCOO]- 589.30313 248.1
[M+CH3COO]- 603.31878 260.9
[M+Na-2H]- 565.27960 226.8
[M]+ 544.30438 229.3
[M]- 544.30548 229.3
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.