CID 492344

Chembl1790281

Structural Information

Molecular Formula
C29H46N6O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C29H46N6O13/c1-6-14(4)23(34-25(43)17(11-21(40)41)31-24(42)16(10-20(38)39)30-15(5)37)27(45)33-22(13(2)3)28(46)35-9-7-8-19(35)26(44)32-18(12-36)29(47)48/h13-14,16-19,22-23,36H,6-12H2,1-5H3,(H,30,37)(H,31,42)(H,32,44)(H,33,45)(H,34,43)(H,38,39)(H,40,41)(H,47,48)/t14-,16-,17-,18-,19-,22-,23-/m0/s1
InChIKey
VYXYPPMQOCRSLO-XMTZKCFKSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

686.31226 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.31954 244.5
[M+Na]+ 709.30148 239.4
[M-H]- 685.30498 248.6
[M+NH4]+ 704.34608 245.6
[M+K]+ 725.27542 237.9
[M+H-H2O]+ 669.30952 223.3
[M+HCOO]- 731.31046 246.7
[M+CH3COO]- 745.32611 284.8
[M+Na-2H]- 707.28693 275.1
[M]+ 686.31171 273.9
[M]- 686.31281 273.9
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.