CID 15955752

6-carbamoyl-4-(2-{4-methyl-2-[(4-methyl-1h-imidazole-2-carbonyl)-amino]-pentanoylamino}-3-phenyl-propionylamino)-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C29H40N6O6
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=NC=C(N2)C
InChI
InChI=1S/C29H40N6O6/c1-5-41-25(37)14-12-21(11-13-24(30)36)33-27(38)23(16-20-9-7-6-8-10-20)34-28(39)22(15-18(2)3)35-29(40)26-31-17-19(4)32-26/h6-10,12,14,17-18,21-23H,5,11,13,15-16H2,1-4H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40)/b14-12+/t21-,22-,23-/m0/s1
InChIKey
BOKVSQVKCQBNHT-KKDRGVPQSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-methyl-2-[(5-methyl-1H-imidazole-2-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

568.3009 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.30818 238.3
[M+Na]+ 591.29012 233.2
[M-H]- 567.29362 239.2
[M+NH4]+ 586.33472 237.7
[M+K]+ 607.26406 232.8
[M+H-H2O]+ 551.29816 227.4
[M+HCOO]- 613.29910 251.5
[M+CH3COO]- 627.31475 263.4
[M+Na-2H]- 589.27557 228.5
[M]+ 568.30035 237.5
[M]- 568.30145 237.5
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