CID 493895

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

Structural Information

Molecular Formula
C28H46N4O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]2CCC[C@@H]2C(=O)O
InChI
InChI=1S/C28H46N4O8/c1-4-29-25(36)20(13-16(2)3)31-27(38)22(15-23(33)34)32-26(37)21(14-17-9-6-5-7-10-17)30-24(35)18-11-8-12-19(18)28(39)40/h16-22H,4-15H2,1-3H3,(H,29,36)(H,30,35)(H,31,38)(H,32,37)(H,33,34)(H,39,40)/t18-,19-,20-,21-,22-/m0/s1
InChIKey
GSXMGSNARFSXMB-YFNVTMOMSA-N
Compound name
(1S,2S)-2-[[(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]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.33154 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.33882 233.3
[M+Na]+ 589.32076 223.3
[M-H]- 565.32426 243.0
[M+NH4]+ 584.36536 240.0
[M+K]+ 605.29470 226.0
[M+H-H2O]+ 549.32880 225.3
[M+HCOO]- 611.32974 222.0
[M+CH3COO]- 625.34539 262.4
[M+Na-2H]- 587.30621 219.3
[M]+ 566.33099 219.1
[M]- 566.33209 219.1
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.