CID 5482391

(2s)-n-(4-{(2s)-2-[(2s)-2-(phenoxycarbonylamino)propanoylamino]-3-methylbutanoylamino}(1s,4s,2r,3r)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-3-methyl-2-(phenoxycarbonylamino)butanamide

Structural Information

Molecular Formula
C45H55N5O9
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC3=CC=CC=C3)O)O)NC(=O)OC4=CC=CC=C4
InChI
InChI=1S/C45H55N5O9/c1-28(2)37(49-41(53)30(5)46-44(56)58-33-22-14-8-15-23-33)42(54)47-35(26-31-18-10-6-11-19-31)39(51)40(52)36(27-32-20-12-7-13-21-32)48-43(55)38(29(3)4)50-45(57)59-34-24-16-9-17-25-34/h6-25,28-30,35-40,51-52H,26-27H2,1-5H3,(H,46,56)(H,47,54)(H,48,55)(H,49,53)(H,50,57)/t30-,35-,36-,37-,38-,39+,40+/m0/s1
InChIKey
CGEJOFBZCBIHGU-UYBJEHFOSA-N
Compound name
phenyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

809.39996 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.40724 278.3
[M+Na]+ 832.38918 281.7
[M-H]- 808.39268 286.0
[M+NH4]+ 827.43378 283.3
[M+K]+ 848.36312 272.6
[M+H-H2O]+ 792.39722 253.5
[M+HCOO]- 854.39816 283.7
[M+CH3COO]- 868.41381 305.9
[M+Na-2H]- 830.37463 313.8
[M]+ 809.39941 328.4
[M]- 809.40051 328.4
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.