CID 468055

Ac-leu-val-phe-{ch2-(r)-choh}-phe-ile-val-nh2

Structural Information

Molecular Formula
C44H67N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N[C@@H](CC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChI
InChI=1S/C44H67N7O8/c1-10-28(8)39(44(59)49-37(26(4)5)40(45)55)51-42(57)34(23-31-19-15-12-16-20-31)47-36(54)24-35(53)32(22-30-17-13-11-14-18-30)48-43(58)38(27(6)7)50-41(56)33(21-25(2)3)46-29(9)52/h11-20,25-28,32-34,36-39,47,54H,10,21-24H2,1-9H3,(H2,45,55)(H,46,52)(H,48,58)(H,49,59)(H,50,56)(H,51,57)/t28-,32-,33-,34-,36+,37-,38-,39-/m0/s1
InChIKey
WNILIPAHKSSLRE-AYKAAOGQSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(1R,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-1-hydroxy-3-oxo-5-phenylpentyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

821.5051 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.51238 289.9
[M+Na]+ 844.49432 289.3
[M-H]- 820.49782 298.3
[M+NH4]+ 839.53892 294.0
[M+K]+ 860.46826 282.0
[M+H-H2O]+ 804.50236 266.3
[M+HCOO]- 866.50330 294.0
[M+CH3COO]- 880.51895 321.4
[M+Na-2H]- 842.47977 331.3
[M]+ 821.50455 341.1
[M]- 821.50565 341.1
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.