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

literature stripe

Patent stripe

patents stripe