CID 500558

Ac-asp-d-asp-ile-val-pro-cys

Structural Information

Molecular Formula
C30H48N6O11S
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](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=C)C
InChI
InChI=1S/C30H48N6O11S/c1-7-16(6)24(35-26(42)18(12-22(39)40)32-25(41)17(11-21(37)38)31-15(4)5)28(44)34-23(14(2)3)29(45)36-10-8-9-20(36)27(43)33-19(13-48)30(46)47/h14,16-20,23-24,31,48H,4,7-13H2,1-3,5-6H3,(H,32,41)(H,33,43)(H,34,44)(H,35,42)(H,37,38)(H,39,40)(H,46,47)/t16-,17-,18+,19-,20-,23-,24-/m0/s1
InChIKey
QKTMRYKBBSZTJI-CFYKOPIISA-N
Compound name
(3S)-4-[[(2R)-3-carboxy-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-oxo-3-(prop-1-en-2-ylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3102 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31748 247.0
[M+Na]+ 723.29942 245.1
[M-H]- 699.30292 252.1
[M+NH4]+ 718.34402 249.7
[M+K]+ 739.27336 241.5
[M+H-H2O]+ 683.30746 227.2
[M+HCOO]- 745.30840 250.7
[M+CH3COO]- 759.32405 287.3
[M+Na-2H]- 721.28487 278.9
[M]+ 700.30965 285.2
[M]- 700.31075 285.2
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.