CID 492336

Ac-asp-tbg-ile-val-pro-cys-oh

Structural Information

Molecular Formula
C31H52N6O10S
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(C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C31H52N6O10S/c1-9-16(4)23(35-28(44)24(31(6,7)8)36-25(41)18(13-21(39)40)32-17(5)38)27(43)34-22(15(2)3)29(45)37-12-10-11-20(37)26(42)33-19(14-48)30(46)47/h15-16,18-20,22-24,48H,9-14H2,1-8H3,(H,32,38)(H,33,42)(H,34,43)(H,35,44)(H,36,41)(H,39,40)(H,46,47)/t16-,18-,19-,20-,22-,23-,24?/m0/s1
InChIKey
SSVIQQIGOWVERB-XKPBWFMDSA-N
Compound name
(3S)-3-acetamido-4-[[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]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.34656 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35384 243.3
[M+Na]+ 723.33578 243.1
[M-H]- 699.33928 248.6
[M+NH4]+ 718.38038 246.6
[M+K]+ 739.30972 237.9
[M+H-H2O]+ 683.34382 223.7
[M+HCOO]- 745.34476 247.7
[M+CH3COO]- 759.36041 288.0
[M+Na-2H]- 721.32123 275.5
[M]+ 700.34601 282.1
[M]- 700.34711 282.1
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.