CID 3011022

(2s)-2-acetamido-n-[(1s)-1-[[1-benzyl-4-(benzylamino)-2,3-dihydroxy-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C37H50N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NCC3=CC=CC=C3)O)O)NC(=O)C
InChI
InChI=1S/C37H50N4O5/c1-24(2)32(39-26(5)42)37(46)41-33(25(3)4)36(45)40-31(22-28-17-11-7-12-18-28)35(44)34(43)30(21-27-15-9-6-10-16-27)38-23-29-19-13-8-14-20-29/h6-20,24-25,30-35,38,43-44H,21-23H2,1-5H3,(H,39,42)(H,40,45)(H,41,46)/t30?,31?,32-,33-,34?,35?/m0/s1
InChIKey
HTDDKRPETPXIRV-GVWHYQBVSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[5-(benzylamino)-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.3781 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.38538 254.5
[M+Na]+ 653.36732 244.6
[M-H]- 629.37082 257.5
[M+NH4]+ 648.41192 250.6
[M+K]+ 669.34126 245.2
[M+H-H2O]+ 613.37536 243.4
[M+HCOO]- 675.37630 264.1
[M+CH3COO]- 689.39195 276.8
[M+Na-2H]- 651.35277 243.7
[M]+ 630.37755 250.7
[M]- 630.37865 250.7
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.