CID 12020698

6-carbamoyl-4-(2-{2-[(isoxazole-5-carbonyl)-amino]-4-methyl-pentanoylamino}-3-phenyl-propionylamino)-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C28H37N5O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC=NO2
InChI
InChI=1S/C28H37N5O7/c1-4-39-25(35)13-11-20(10-12-24(29)34)31-26(36)22(17-19-8-6-5-7-9-19)32-27(37)21(16-18(2)3)33-28(38)23-14-15-30-40-23/h5-9,11,13-15,18,20-22H,4,10,12,16-17H2,1-3H3,(H2,29,34)(H,31,36)(H,32,37)(H,33,38)/b13-11+/t20-,21-,22-/m0/s1
InChIKey
HCIILXQOECVKTE-XDFLVCJMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-(1,2-oxazole-5-carbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

555.2693 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.27658 239.0
[M+Na]+ 578.25852 233.8
[M-H]- 554.26202 242.5
[M+NH4]+ 573.30312 239.1
[M+K]+ 594.23246 235.4
[M+H-H2O]+ 538.26656 227.9
[M+HCOO]- 600.26750 254.2
[M+CH3COO]- 614.28315 261.3
[M+Na-2H]- 576.24397 230.5
[M]+ 555.26875 240.5
[M]- 555.26985 240.5
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

patents stripe