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
trans-(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

literature stripe

Patent stripe

patents stripe