CID 454107

(ac)thrleuasnphe(nh2)

Structural Information

Molecular Formula
C25H38N6O7
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)C)O
InChI
InChI=1S/C25H38N6O7/c1-13(2)10-18(31-25(38)21(14(3)32)28-15(4)33)23(36)30-19(12-20(26)34)24(37)29-17(22(27)35)11-16-8-6-5-7-9-16/h5-9,13-14,17-19,21,32H,10-12H2,1-4H3,(H2,26,34)(H2,27,35)(H,28,33)(H,29,37)(H,30,36)(H,31,38)/t14-,17+,18+,19+,21+/m1/s1
InChIKey
FRXFOUMVEVWJMK-WMJIZHEVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2802 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.28748 204.7
[M+Na]+ 557.26942 223.8
[M-H]- 533.27292 223.3
[M+NH4]+ 552.31402 215.6
[M+K]+ 573.24336 214.6
[M+H-H2O]+ 517.27746 206.4
[M+HCOO]- 579.27840 185.9
[M+CH3COO]- 593.29405 266.2
[M+Na-2H]- 555.25487 266.3
[M]+ 534.27965 190.1
[M]- 534.28075 190.1
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.