CID 3013224

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-5-[1-[2-[(2-allyloxy-2-oxo-ethyl)amino]-2-oxo-acetyl]butylcarbamoyl]-1-[(3,4-dimethylphenyl)methyl]-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
C46H66N8O15
SMILES
CCCC(C(=O)C(=O)NCC(=O)OCC=C)NC(=O)[C@H]1C(NC(=O)N1CC2=CC(=C(C=C2)C)C)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/C46H66N8O15/c1-10-12-29(39(61)45(67)47-21-34(60)69-19-11-2)49-44(66)38-37(53-46(68)54(38)22-28-14-13-25(7)26(8)20-28)40(62)35(23(3)4)51-43(65)36(24(5)6)52-42(64)31(16-18-33(58)59)50-41(63)30(48-27(9)55)15-17-32(56)57/h11,13-14,20,23-24,29-31,35-38H,2,10,12,15-19,21-22H2,1,3-9H3,(H,47,67)(H,48,55)(H,49,66)(H,50,63)(H,51,65)(H,52,64)(H,53,68)(H,56,57)(H,58,59)/t29?,30-,31-,35-,36-,37?,38+/m0/s1
InChIKey
LHQDMTJEPCZYGK-SYTDWHLJSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(5R)-1-[(3,4-dimethylphenyl)methyl]-5-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]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

970.4648 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.47208 302.2
[M+Na]+ 993.45402 296.3
[M-H]- 969.45752 308.2
[M+NH4]+ 988.49862 302.9
[M+K]+ 1009.4280 290.4
[M+H-H2O]+ 953.46206 278.2
[M+HCOO]- 1015.4630 302.6
[M+CH3COO]- 1029.4787 304.5
[M+Na-2H]- 991.43947 334.4
[M]+ 970.46425 333.7
[M]- 970.46535 333.7
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.