CID 9894592

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

Structural Information

Molecular Formula
C31H42N4O7
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=C(OC(=C2)C)C
InChI
InChI=1S/C31H42N4O7/c1-6-41-28(37)15-13-23(12-14-27(32)36)33-30(39)26(18-22-10-8-7-9-11-22)35-31(40)25(16-19(2)3)34-29(38)24-17-20(4)42-21(24)5/h7-11,13,15,17,19,23,25-26H,6,12,14,16,18H2,1-5H3,(H2,32,36)(H,33,39)(H,34,38)(H,35,40)/b15-13+/t23-,25-,26-/m0/s1
InChIKey
YFEKUWFTRLWHOP-CJLWIZGESA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

582.30536 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.31264 251.3
[M+Na]+ 605.29458 246.7
[M-H]- 581.29808 256.0
[M+NH4]+ 600.33918 237.5
[M+K]+ 621.26852 248.0
[M+H-H2O]+ 565.30262 241.1
[M+HCOO]- 627.30356 223.6
[M+CH3COO]- 641.31921 270.0
[M+Na-2H]- 603.28003 239.4
[M]+ 582.30481 254.1
[M]- 582.30591 254.1
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

No patent data available for this compound.