CID 493883

Chembl175971

Structural Information

Molecular Formula
C27H44N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C27H44N4O8/c1-15(2)12-19(23(28)34)29-26(37)21(14-22(32)33)31-25(36)20(13-16-8-4-3-5-9-16)30-24(35)17-10-6-7-11-18(17)27(38)39/h15-21H,3-14H2,1-2H3,(H2,28,34)(H,29,37)(H,30,35)(H,31,36)(H,32,33)(H,38,39)/t17-,18-,19+,20+,21+/m1/s1
InChIKey
WOILAUGNVBWUBE-MJCUULBUSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

552.3159 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32318 226.1
[M+Na]+ 575.30512 216.2
[M-H]- 551.30862 224.7
[M+NH4]+ 570.34972 228.1
[M+K]+ 591.27906 219.1
[M+H-H2O]+ 535.31316 217.9
[M+HCOO]- 597.31410 212.7
[M+CH3COO]- 611.32975 261.2
[M+Na-2H]- 573.29057 212.5
[M]+ 552.31535 215.6
[M]- 552.31645 215.6
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.