CID 129903253

(2s)-2-acetamido-6-amino-n-[(1s)-1-[[(1s,2r)-1-[[(1s)-2-[[3-[(3-amino-3-oxo-propyl)amino]-1-methyl-2,3-dioxo-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-butyl]hexanamide hydrochloride

Structural Information

Molecular Formula
C28H50N8O9
SMILES
CCC(C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C28H50N8O9/c1-7-14(2)21(35-25(42)19(34-18(6)38)10-8-9-12-29)26(43)36-22(17(5)37)27(44)33-16(4)24(41)32-15(3)23(40)28(45)31-13-11-20(30)39/h14-17,19,21-22,37H,7-13,29H2,1-6H3,(H2,30,39)(H,31,45)(H,32,41)(H,33,44)(H,34,38)(H,35,42)(H,36,43)/t14?,15?,16-,17+,19-,21-,22-/m0/s1
InChIKey
MZHVEQFYZZANFF-YDPDZQLGSA-N
Compound name
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[4-[(3-amino-3-oxopropyl)amino]-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.37006 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.37734 248.7
[M+Na]+ 665.35928 244.8
[M-H]- 641.36278 252.2
[M+NH4]+ 660.40388 250.6
[M+K]+ 681.33322 242.7
[M+H-H2O]+ 625.36732 229.0
[M+HCOO]- 687.36826 251.5
[M+CH3COO]- 701.38391 291.7
[M+Na-2H]- 663.34473 288.5
[M]+ 642.36951 285.5
[M]- 642.37061 285.5
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.