CID 493890

3-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-1-[[(1s)-1-(ethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]pyrazine-2-carboxylic acid

Structural Information

Molecular Formula
C27H40N6O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=NC=CN=C2C(=O)O
InChI
InChI=1S/C27H40N6O8/c1-4-28-23(36)17(12-15(2)3)31-25(38)19(14-20(34)35)32-24(37)18(13-16-8-6-5-7-9-16)33-26(39)21-22(27(40)41)30-11-10-29-21/h10-11,15-19H,4-9,12-14H2,1-3H3,(H,28,36)(H,31,38)(H,32,37)(H,33,39)(H,34,35)(H,40,41)/t17-,18-,19-/m0/s1
InChIKey
KBKCAAWHOABCPD-FHWLQOOXSA-N
Compound name
3-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2908 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29808 228.9
[M+Na]+ 599.28002 221.4
[M-H]- 575.28352 227.5
[M+NH4]+ 594.32462 233.2
[M+K]+ 615.25396 223.9
[M+H-H2O]+ 559.28806 218.8
[M+HCOO]- 621.28900 216.2
[M+CH3COO]- 635.30465 264.5
[M+Na-2H]- 597.26547 220.3
[M]+ 576.29025 224.4
[M]- 576.29135 224.4
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

No patent data available for this compound.