CID 15954622

2-heptenoic acid, 7-amino-4-[[(2s)-2-[4-methyl-3-[[[(5-methyl-3-isoxazolyl)methoxy]carbonyl]amino]-2-oxo-1(2h)-pyridinyl]-1-oxo-3-phenylpropyl]amino]-7-oxo-, ethyl ester, (2e,4s)-

Structural Information

Molecular Formula
C30H35N5O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC(=C(C2=O)NC(=O)OCC3=NOC(=C3)C)C
InChI
InChI=1S/C30H35N5O8/c1-4-41-26(37)13-11-22(10-12-25(31)36)32-28(38)24(17-21-8-6-5-7-9-21)35-15-14-19(2)27(29(35)39)33-30(40)42-18-23-16-20(3)43-34-23/h5-9,11,13-16,22,24H,4,10,12,17-18H2,1-3H3,(H2,31,36)(H,32,38)(H,33,40)/b13-11+/t22-,24-/m0/s1
InChIKey
JJAXQMKPJKNNQD-LZUYWFSRSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[4-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.24854 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.25582 242.9
[M+Na]+ 616.23776 242.4
[M-H]- 592.24126 249.9
[M+NH4]+ 611.28236 241.0
[M+K]+ 632.21170 242.1
[M+H-H2O]+ 576.24580 230.9
[M+HCOO]- 638.24674 259.3
[M+CH3COO]- 652.26239 265.9
[M+Na-2H]- 614.22321 236.4
[M]+ 593.24799 248.5
[M]- 593.24909 248.5
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.