CID 5482387

(2s)-n-(4-{(2s)-2-[(2s)-2-(phenylcarbonylamino)propanoylamino]-3-methylbutanoylamino}(1s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)-2-[(2s)-2-(phenylcarbonylamino)propanoylamino]-3-methylbutanamide

Structural Information

Molecular Formula
C48H60N6O8
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C3=CC=CC=C3)O)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C48H60N6O8/c1-29(2)39(53-43(57)31(5)49-45(59)35-23-15-9-16-24-35)47(61)51-37(27-33-19-11-7-12-20-33)41(55)42(56)38(28-34-21-13-8-14-22-34)52-48(62)40(30(3)4)54-44(58)32(6)50-46(60)36-25-17-10-18-26-36/h7-26,29-32,37-42,55-56H,27-28H2,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,57)(H,54,58)/t31-,32-,37-,38-,39-,40-,41?,42?/m0/s1
InChIKey
XLRHIXKAEXPUJH-JFLFDORFSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S,5S)-5-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.44727 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.45455 288.0
[M+Na]+ 871.43649 290.9
[M-H]- 847.43999 297.1
[M+NH4]+ 866.48109 293.4
[M+K]+ 887.41043 282.2
[M+H-H2O]+ 831.44453 262.6
[M+HCOO]- 893.44547 293.5
[M+CH3COO]- 907.46112 317.4
[M+Na-2H]- 869.42194 326.7
[M]+ 848.44672 342.9
[M]- 848.44782 342.9
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.