CID 5483084

Chembl1790300

Structural Information

Molecular Formula
C28H46N6O10S
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](CS)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C28H46N6O10S/c1-7-14(4)22(33-23(38)15(5)29-24(39)17(11-20(36)37)30-16(6)35)26(41)32-21(13(2)3)27(42)34-10-8-9-19(34)25(40)31-18(12-45)28(43)44/h13-15,17-19,21-22,45H,7-12H2,1-6H3,(H,29,39)(H,30,35)(H,31,40)(H,32,41)(H,33,38)(H,36,37)(H,43,44)/t14-,15-,17-,18-,19-,21-,22-/m0/s1
InChIKey
FJEKSANZZPFFFU-CXHCOLAPSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]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

1
References

0
Patents

658.2996 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.30688 241.6
[M+Na]+ 681.28882 240.7
[M-H]- 657.29232 246.1
[M+NH4]+ 676.33342 244.5
[M+K]+ 697.26276 236.7
[M+H-H2O]+ 641.29686 222.3
[M+HCOO]- 703.29780 245.6
[M+CH3COO]- 717.31345 280.9
[M+Na-2H]- 679.27427 272.8
[M]+ 658.29905 280.0
[M]- 658.30015 280.0
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.