CID 492341

Chembl1790297

Structural Information

Molecular Formula
C30H48N6O12S
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](CSC)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H48N6O12S/c1-7-15(4)24(35-26(43)18(12-22(40)41)32-25(42)17(11-21(38)39)31-16(5)37)28(45)34-23(14(2)3)29(46)36-10-8-9-20(36)27(44)33-19(13-49-6)30(47)48/h14-15,17-20,23-24H,7-13H2,1-6H3,(H,31,37)(H,32,42)(H,33,44)(H,34,45)(H,35,43)(H,38,39)(H,40,41)(H,47,48)/t15-,17-,18-,19-,20-,23-,24-/m0/s1
InChIKey
SYPADZLBNNSMGV-ZFPQVJPASA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-methylsulfanylethyl]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

716.3051 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.31238 248.0
[M+Na]+ 739.29432 245.6
[M-H]- 715.29782 253.0
[M+NH4]+ 734.33892 250.4
[M+K]+ 755.26826 242.1
[M+H-H2O]+ 699.30236 228.1
[M+HCOO]- 761.30330 251.4
[M+CH3COO]- 775.31895 288.8
[M+Na-2H]- 737.27977 279.6
[M]+ 716.30455 284.6
[M]- 716.30565 284.6
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.