CID 497830

Demeec

Structural Information

Molecular Formula
C27H42N6O15S2
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C27H42N6O15S2/c1-50-9-8-16(32-23(43)13(2-5-18(34)35)29-22(42)12(28)10-21(40)41)26(46)31-14(3-6-19(36)37)24(44)30-15(4-7-20(38)39)25(45)33-17(11-49)27(47)48/h12-17,49H,2-11,28H2,1H3,(H,29,42)(H,30,44)(H,31,46)(H,32,43)(H,33,45)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,47,48)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKey
KCDXKNRMZVQTFT-UYLCUJDWSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

754.21497 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.22225 246.3
[M+Na]+ 777.20419 243.2
[M-H]- 753.20769 251.5
[M+NH4]+ 772.24879 248.7
[M+K]+ 793.17813 239.5
[M+H-H2O]+ 737.21223 228.6
[M+HCOO]- 799.21317 249.7
[M+CH3COO]- 813.22882 290.5
[M+Na-2H]- 775.18964 283.5
[M]+ 754.21442 282.0
[M]- 754.21552 282.0
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.