CID 11757719

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

Structural Information

Molecular Formula
C29H39N5O7
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=NOC(=C2)C
InChI
InChI=1S/C29H39N5O7/c1-5-40-26(36)14-12-21(11-13-25(30)35)31-27(37)23(17-20-9-7-6-8-10-20)33-28(38)22(15-18(2)3)32-29(39)24-16-19(4)41-34-24/h6-10,12,14,16,18,21-23H,5,11,13,15,17H2,1-4H3,(H2,30,35)(H,31,37)(H,32,39)(H,33,38)/b14-12+/t21-,22-,23-/m0/s1
InChIKey
PRJDINOEQYAYIT-KKDRGVPQSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

569.285 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.29228 243.8
[M+Na]+ 592.27422 239.1
[M-H]- 568.27772 247.6
[M+NH4]+ 587.31882 243.7
[M+K]+ 608.24816 240.6
[M+H-H2O]+ 552.28226 232.9
[M+HCOO]- 614.28320 258.7
[M+CH3COO]- 628.29885 265.5
[M+Na-2H]- 590.25967 234.1
[M]+ 569.28445 246.1
[M]- 569.28555 246.1
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