CID 478365

(4s)-4-(n-{4-[(2s)-2-(acetylamino)-3-methylbutanoylamino](1s,2s,3s,4s)-2,3-dihydroxy-5-phenyl-1-benzylpentyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-phenylpropanoylamino]butanoic acid

Structural Information

Molecular Formula
C41H53N5O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)C)O)O)NC(=O)C
InChI
InChI=1S/C41H53N5O9/c1-25(2)36(43-27(4)48)41(55)46-33(23-29-16-10-6-11-17-29)38(52)37(51)32(22-28-14-8-5-9-15-28)45-39(53)31(20-21-35(49)50)44-40(54)34(42-26(3)47)24-30-18-12-7-13-19-30/h5-19,25,31-34,36-38,51-52H,20-24H2,1-4H3,(H,42,47)(H,43,48)(H,44,54)(H,45,53)(H,46,55)(H,49,50)/t31-,32-,33-,34-,36-,37-,38-/m0/s1
InChIKey
HLDYZTOYLYKNTH-BXGGOLGLSA-N
Compound name
(4S)-5-[[(2S,3S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

759.38434 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.39162 269.2
[M+Na]+ 782.37356 271.1
[M-H]- 758.37706 275.8
[M+NH4]+ 777.41816 273.4
[M+K]+ 798.34750 263.3
[M+H-H2O]+ 742.38160 245.5
[M+HCOO]- 804.38254 274.0
[M+CH3COO]- 818.39819 298.8
[M+Na-2H]- 780.35901 304.9
[M]+ 759.38379 315.3
[M]- 759.38489 315.3
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.