CID 5496237

Nh2-asp-glu-met-glu-glu-cnala-oh

Structural Information

Molecular Formula
C28H41N7O15S
SMILES
C[C@@H](C(=O)O)N(C#N)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C28H41N7O15S/c1-13(28(49)50)35(12-29)27(48)18(5-8-21(40)41)34-25(46)16(4-7-20(38)39)32-26(47)17(9-10-51-2)33-24(45)15(3-6-19(36)37)31-23(44)14(30)11-22(42)43/h13-18H,3-11,30H2,1-2H3,(H,31,44)(H,32,47)(H,33,45)(H,34,46)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,49,50)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKey
MNWITBMPFDRUDT-QQCJEOGWSA-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-[[(1S)-1-carboxyethyl]-cyanoamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.23816 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.24544 266.4
[M+Na]+ 770.22738 260.4
[M-H]- 746.23088 266.0
[M+NH4]+ 765.27198 266.0
[M+K]+ 786.20132 256.9
[M+H-H2O]+ 730.23542 247.2
[M+HCOO]- 792.23636 266.6
[M+CH3COO]- 806.25201 293.6
[M+Na-2H]- 768.21283 298.8
[M]+ 747.23761 294.6
[M]- 747.23871 294.6
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.