CID 44628955

Foxy-5

Structural Information

Molecular Formula
C26H42N6O12S2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C26H42N6O12S2/c1-13(2)8-17(26(43)44)32-24(41)15(4-5-20(35)36)30-25(42)18(11-45)29-19(34)10-27-22(39)16(9-21(37)38)31-23(40)14(28-12-33)6-7-46-3/h12-18,45H,4-11H2,1-3H3,(H,27,39)(H,28,33)(H,29,34)(H,30,42)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1
InChIKey
WFZPJYYCTSHDJI-ATIWLJMLSA-N
Compound name
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[2-[[(2S)-3-carboxy-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

216
Patents

694.2302 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.23748 241.0
[M+Na]+ 717.21942 240.3
[M-H]- 693.22292 245.3
[M+NH4]+ 712.26402 244.1
[M+K]+ 733.19336 235.2
[M+H-H2O]+ 677.22746 224.3
[M+HCOO]- 739.22840 245.3
[M+CH3COO]- 753.24405 283.7
[M+Na-2H]- 715.20487 277.6
[M]+ 694.22965 279.9
[M]- 694.23075 279.9
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

patents stripe