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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.