CID 492299

Ac-glu-asp-val-val-cys-cys-oh

Structural Information

Molecular Formula
C27H44N6O12S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C27H44N6O12S2/c1-11(2)20(25(42)30-16(9-46)24(41)31-17(10-47)27(44)45)33-26(43)21(12(3)4)32-23(40)15(8-19(37)38)29-22(39)14(28-13(5)34)6-7-18(35)36/h11-12,14-17,20-21,46-47H,6-10H2,1-5H3,(H,28,34)(H,29,39)(H,30,42)(H,31,41)(H,32,40)(H,33,43)(H,35,36)(H,37,38)(H,44,45)/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKey
PWJOOILMKXAVLJ-KZVLABISSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.24585 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.25313 243.2
[M+Na]+ 731.23507 242.1
[M-H]- 707.23857 249.8
[M+NH4]+ 726.27967 246.9
[M+K]+ 747.20901 236.2
[M+H-H2O]+ 691.24311 226.0
[M+HCOO]- 753.24405 248.0
[M+CH3COO]- 767.25970 287.7
[M+Na-2H]- 729.22052 282.1
[M]+ 708.24530 287.1
[M]- 708.24640 287.1
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.