CID 6476895

Chembl19063

Structural Information

Molecular Formula
C29H37FN4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)F)CC(=O)[C@H](C(C)C)NC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C29H37FN4O7/c1-5-40-26(37)13-11-22(10-12-25(31)36)32-28(38)20(15-19-6-8-21(30)9-7-19)16-24(35)27(17(2)3)33-29(39)23-14-18(4)41-34-23/h6-9,11,13-14,17,20,22,27H,5,10,12,15-16H2,1-4H3,(H2,31,36)(H,32,38)(H,33,39)/b13-11+/t20-,22+,27+/m1/s1
InChIKey
QLWQNHIFCXMHJH-BIVYAJRUSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

572.26465 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.27193 242.7
[M+Na]+ 595.25387 240.0
[M-H]- 571.25737 245.5
[M+NH4]+ 590.29847 243.0
[M+K]+ 611.22781 240.5
[M+H-H2O]+ 555.26191 231.8
[M+HCOO]- 617.26285 255.6
[M+CH3COO]- 631.27850 264.5
[M+Na-2H]- 593.23932 231.2
[M]+ 572.26410 245.3
[M]- 572.26520 245.3
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

patents stripe