CID 16073927

2-pentenoic acid, 4-[[(2s,5s)-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-2-(2-methyl-1-propenyl)-1,4-dioxoheptyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e)-

Structural Information

Molecular Formula
C28H40N4O7
SMILES
CCOC(=O)/C=C/C(C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@H](C(C)C)NC(=O)C2=NOC(=C2)C)C=C(C)C
InChI
InChI=1S/C28H40N4O7/c1-7-38-24(34)9-8-21(14-19-10-11-29-26(19)35)30-27(36)20(12-16(2)3)15-23(33)25(17(4)5)31-28(37)22-13-18(6)39-32-22/h8-9,12-13,17,19-21,25H,7,10-11,14-15H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)/b9-8+/t19-,20+,21?,25-/m0/s1
InChIKey
HGSUOYFEUOIINT-NFHLYSCASA-N
Compound name
ethyl (E)-4-[[(2S,5S)-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylprop-1-enyl)-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.2897 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.29698 235.8
[M+Na]+ 567.27892 232.1
[M-H]- 543.28242 237.8
[M+NH4]+ 562.32352 237.8
[M+K]+ 583.25286 232.4
[M+H-H2O]+ 527.28696 227.5
[M+HCOO]- 589.28790 245.2
[M+CH3COO]- 603.30355 253.9
[M+Na-2H]- 565.26437 222.1
[M]+ 544.28915 236.8
[M]- 544.29025 236.8
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.