CID 492322

Dad-asp-ile-val-pro-cys-oh

Structural Information

Molecular Formula
C26H43N5O10S
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)NCCC(=O)O
InChI
InChI=1S/C26H43N5O10S/c1-5-14(4)21(30-22(36)15(11-19(34)35)27-9-8-18(32)33)24(38)29-20(13(2)3)25(39)31-10-6-7-17(31)23(37)28-16(12-42)26(40)41/h13-17,20-21,27,42H,5-12H2,1-4H3,(H,28,37)(H,29,38)(H,30,36)(H,32,33)(H,34,35)(H,40,41)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKey
YMAPTACVJIGDSC-KZVLABISSA-N
Compound name
(3S)-3-(2-carboxyethylamino)-4-[[(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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.2731 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.28038 232.1
[M+Na]+ 640.26232 252.0
[M-H]- 616.26582 252.4
[M+NH4]+ 635.30692 251.8
[M+K]+ 656.23626 228.2
[M+H-H2O]+ 600.27036 213.4
[M+HCOO]- 662.27130 216.5
[M+CH3COO]- 676.28695 268.8
[M+Na-2H]- 638.24777 260.3
[M]+ 617.27255 265.7
[M]- 617.27365 265.7
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.