CID 5480946

Aeamsqv

Structural Information

Molecular Formula
C29H50N8O12S
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C29H50N8O12S/c1-13(2)22(29(48)49)37-27(46)16(6-8-20(31)39)35-28(47)19(12-38)36-26(45)18(10-11-50-5)34-24(43)15(4)32-25(44)17(7-9-21(40)41)33-23(42)14(3)30/h13-19,22,38H,6-12,30H2,1-5H3,(H2,31,39)(H,32,44)(H,33,42)(H,34,43)(H,35,47)(H,36,45)(H,37,46)(H,40,41)(H,48,49)/t14-,15-,16-,17-,18-,19-,22-/m0/s1
InChIKey
XEGZSVMHRCPYHM-SNAABIAUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

734.3269 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.33418 258.7
[M+Na]+ 757.31612 254.1
[M-H]- 733.31962 263.8
[M+NH4]+ 752.36072 260.7
[M+K]+ 773.29006 252.1
[M+H-H2O]+ 717.32416 239.1
[M+HCOO]- 779.32510 261.3
[M+CH3COO]- 793.34075 300.6
[M+Na-2H]- 755.30157 299.4
[M]+ 734.32635 296.7
[M]- 734.32745 296.7
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

patents stripe