CID 3013222

(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-benzyl-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
C44H62N8O15
SMILES
CCCC(C(=O)C(=O)NCC(=O)OCC=C)NC(=O)[C@H]1C(NC(=O)N1CC2=CC=CC=C2)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/C44H62N8O15/c1-8-13-27(37(59)43(65)45-21-32(58)67-20-9-2)47-42(64)36-35(51-44(66)52(36)22-26-14-11-10-12-15-26)38(60)33(23(3)4)49-41(63)34(24(5)6)50-40(62)29(17-19-31(56)57)48-39(61)28(46-25(7)53)16-18-30(54)55/h9-12,14-15,23-24,27-29,33-36H,2,8,13,16-22H2,1,3-7H3,(H,45,65)(H,46,53)(H,47,64)(H,48,61)(H,49,63)(H,50,62)(H,51,66)(H,54,55)(H,56,57)/t27?,28-,29-,33-,34-,35?,36+/m0/s1
InChIKey
TYYVZGMNYXUPSF-MGFFOKKHSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(5R)-1-benzyl-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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

942.4335 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.44078 293.5
[M+Na]+ 965.42272 287.1
[M-H]- 941.42622 299.0
[M+NH4]+ 960.46732 294.0
[M+K]+ 981.39666 282.2
[M+H-H2O]+ 925.43076 269.1
[M+HCOO]- 987.43170 293.9
[M+CH3COO]- 1001.4474 296.0
[M+Na-2H]- 963.40817 324.9
[M]+ 942.43295 324.8
[M]- 942.43405 324.8
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.