CID 478381

(2s)-2-[[2-[[(3s)-3-[[(2s)-2-[(2-acetamido-4-methyl-pentanoyl)amino]-3-methyl-butanoyl]amino]-2-oxo-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-n-[(1s)-1-carbamoyl-2-methyl-propyl]-3-methyl-pentanamide

Structural Information

Molecular Formula
C43H65N7O7
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NCC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C(CC(C)C)NC(=O)C
InChI
InChI=1S/C43H65N7O7/c1-10-28(8)38(43(57)48-36(26(4)5)39(44)53)50-40(54)33(23-31-19-15-12-16-20-31)45-24-35(52)32(22-30-17-13-11-14-18-30)47-42(56)37(27(6)7)49-41(55)34(21-25(2)3)46-29(9)51/h11-20,25-28,32-34,36-38,45H,10,21-24H2,1-9H3,(H2,44,53)(H,46,51)(H,47,56)(H,48,57)(H,49,55)(H,50,54)/t28?,32-,33?,34?,36-,37-,38-/m0/s1
InChIKey
FXPGNLYLUXSIRY-WMTWNRMASA-N
Compound name
(2S)-2-[[2-[[(3S)-3-[[(2S)-2-[(2-acetamido-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-2-oxo-4-phenylbutyl]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

1
References

0
Patents

791.49457 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.50185 285.8
[M+Na]+ 814.48379 286.2
[M-H]- 790.48729 293.8
[M+NH4]+ 809.52839 290.2
[M+K]+ 830.45773 278.5
[M+H-H2O]+ 774.49183 262.7
[M+HCOO]- 836.49277 290.3
[M+CH3COO]- 850.50842 318.3
[M+Na-2H]- 812.46924 326.8
[M]+ 791.49402 337.8
[M]- 791.49512 337.8
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.