CID 484562

Acdif-glu-cha-cys

Structural Information

Molecular Formula
C34H44N4O8S
SMILES
CC(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C34H44N4O8S/c1-21(39)35-30(29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)33(44)36-25(17-18-28(40)41)31(42)37-26(19-22-11-5-2-6-12-22)32(43)38-27(20-47)34(45)46/h3-4,7-10,13-16,22,25-27,29-30,47H,2,5-6,11-12,17-20H2,1H3,(H,35,39)(H,36,44)(H,37,42)(H,38,43)(H,40,41)(H,45,46)/t25-,26-,27-,30-/m0/s1
InChIKey
CJVPMARHOWZLLI-YRUYCOJQSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

668.28796 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.29524 249.2
[M+Na]+ 691.27718 237.1
[M-H]- 667.28068 250.4
[M+NH4]+ 686.32178 243.3
[M+K]+ 707.25112 238.6
[M+H-H2O]+ 651.28522 239.1
[M+HCOO]- 713.28616 251.5
[M+CH3COO]- 727.30181 277.3
[M+Na-2H]- 689.26263 240.0
[M]+ 668.28741 244.7
[M]- 668.28851 244.7
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.