CID 3013214

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-5-[1-[2-(allylamino)-2-oxo-acetyl]butylcarbamoyl]-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
C35H54N8O13
SMILES
CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1C(NC(=O)N1)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/C35H54N8O13/c1-8-10-19(28(49)34(55)36-15-9-2)38-33(54)27-26(42-35(56)43-27)29(50)24(16(3)4)40-32(53)25(17(5)6)41-31(52)21(12-14-23(47)48)39-30(51)20(37-18(7)44)11-13-22(45)46/h9,16-17,19-21,24-27H,2,8,10-15H2,1,3-7H3,(H,36,55)(H,37,44)(H,38,54)(H,39,51)(H,40,53)(H,41,52)(H,45,46)(H,47,48)(H2,42,43,56)/t19?,20-,21-,24-,25-,26?,27+/m0/s1
InChIKey
FZTHJJKXFJTJBT-GPTPSBHUSA-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]-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

794.38104 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.38832 266.2
[M+Na]+ 817.37026 259.4
[M-H]- 793.37376 269.4
[M+NH4]+ 812.41486 266.3
[M+K]+ 833.34420 256.9
[M+H-H2O]+ 777.37830 243.6
[M+HCOO]- 839.37924 266.8
[M+CH3COO]- 853.39489 269.6
[M+Na-2H]- 815.35571 296.6
[M]+ 794.38049 295.0
[M]- 794.38159 295.0
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.