CID 452607

(2s)-2-acetamido-n-[(1s)-2-[[(1s,2s)-4-[[(1s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-hydroxy-1-isobutyl-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]pentanediamide

Structural Information

Molecular Formula
C28H51N7O8
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C28H51N7O8/c1-13(2)11-19(33-26(41)16(7)31-27(42)18(32-17(8)36)9-10-21(29)38)20(37)12-22(39)34-24(15(5)6)28(43)35-23(14(3)4)25(30)40/h13-16,18-20,23-24,37H,9-12H2,1-8H3,(H2,29,38)(H2,30,40)(H,31,42)(H,32,36)(H,33,41)(H,34,39)(H,35,43)/t16-,18-,19-,20-,23-,24-/m0/s1
InChIKey
LBQPPBAMHROHDO-FOCUCWDZSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

613.3799 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.38718 246.8
[M+Na]+ 636.36912 244.2
[M-H]- 612.37262 234.3
[M+NH4]+ 631.41372 226.8
[M+K]+ 652.34306 240.3
[M+H-H2O]+ 596.37716 227.4
[M+HCOO]- 658.37810 176.4
[M+CH3COO]- 672.39375 286.4
[M+Na-2H]- 634.35457 286.4
[M]+ 613.37935 287.3
[M]- 613.38045 287.3
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.