CID 478353

(4s)-4-[[(2s)-2-acetamido-3-phenyl-propanoyl]amino]-5-[[(1s,2s,3s,4s)-4-[[(2s,3s)-2-[[(2s)-2-acetamido-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C51H64N6O10
SMILES
CC[C@H](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@H](CC4=CC=CC=C4)NC(=O)C
InChI
InChI=1S/C51H64N6O10/c1-5-32(2)45(57-50(66)43(53-34(4)59)31-38-24-16-9-17-25-38)51(67)56-41(29-36-20-12-7-13-21-36)47(63)46(62)40(28-35-18-10-6-11-19-35)55-48(64)39(26-27-44(60)61)54-49(65)42(52-33(3)58)30-37-22-14-8-15-23-37/h6-25,32,39-43,45-47,62-63H,5,26-31H2,1-4H3,(H,52,58)(H,53,59)(H,54,65)(H,55,64)(H,56,67)(H,57,66)(H,60,61)/t32-,39-,40-,41-,42-,43-,45-,46-,47-/m0/s1
InChIKey
OAPWXBIKMRKISU-UICMNKBNSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[[(2S,3S,4S,5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

920.4684 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.47568 297.2
[M+Na]+ 943.45762 298.7
[M-H]- 919.46112 306.0
[M+NH4]+ 938.50222 301.9
[M+K]+ 959.43156 290.6
[M+H-H2O]+ 903.46566 271.2
[M+HCOO]- 965.46660 301.7
[M+CH3COO]- 979.48225 303.7
[M+Na-2H]- 941.44307 335.6
[M]+ 920.46785 348.1
[M]- 920.46895 348.1
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.