CID 493902

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

Structural Information

Molecular Formula
C29H46N4O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=C(CCCC2)C(=O)O
InChI
InChI=1S/C29H46N4O8/c1-4-30-26(37)21(14-17(2)3)32-28(39)23(16-24(34)35)33-27(38)22(15-18-10-6-5-7-11-18)31-25(36)19-12-8-9-13-20(19)29(40)41/h17-18,21-23H,4-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t21-,22-,23-/m0/s1
InChIKey
QAPTWFRDNLWMIJ-VABKMULXSA-N
Compound name
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]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.33154 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.33882 234.0
[M+Na]+ 601.32076 224.1
[M-H]- 577.32426 241.6
[M+NH4]+ 596.36536 238.4
[M+K]+ 617.29470 226.7
[M+H-H2O]+ 561.32880 225.3
[M+HCOO]- 623.32974 221.8
[M+CH3COO]- 637.34539 265.9
[M+Na-2H]- 599.30621 221.3
[M]+ 578.33099 226.4
[M]- 578.33209 226.4
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.