CID 3013216

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-5-[1-[2-(allylamino)-2-oxo-acetyl]butylcarbamoyl]-1-(2-ethoxy-2-oxo-ethyl)-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C39H60N8O15
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1C(NC(=O)N1CC(=O)OCC)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C39H60N8O15/c1-9-12-22(32(54)38(60)40-17-10-2)42-37(59)31-30(46-39(61)47(31)18-27(53)62-11-3)33(55)28(19(4)5)44-36(58)29(20(6)7)45-35(57)24(14-16-26(51)52)43-34(56)23(41-21(8)48)13-15-25(49)50/h10,19-20,22-24,28-31H,2,9,11-18H2,1,3-8H3,(H,40,60)(H,41,48)(H,42,59)(H,43,56)(H,44,58)(H,45,57)(H,46,61)(H,49,50)(H,51,52)/t22?,23-,24-,28-,29-,30?,31+/m0/s1
InChIKey
SWPGMPAZXPKOEM-WGOVMLBCSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(5R)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidin-4-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.4178 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.42508 280.4
[M+Na]+ 903.40702 272.8
[M-H]- 879.41052 284.8
[M+NH4]+ 898.45162 280.2
[M+K]+ 919.38096 268.8
[M+H-H2O]+ 863.41506 257.7
[M+HCOO]- 925.41600 280.5
[M+CH3COO]- 939.43165 282.9
[M+Na-2H]- 901.39247 311.5
[M]+ 880.41725 307.7
[M]- 880.41835 307.7
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.