CID 512488

Nh2-asp-glu-met-glu-glu-gly-oh

Structural Information

Molecular Formula
C26H40N6O15S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C26H40N6O15S/c1-48-9-8-16(32-24(45)14(3-6-18(35)36)29-22(43)12(27)10-20(39)40)26(47)31-15(4-7-19(37)38)25(46)30-13(2-5-17(33)34)23(44)28-11-21(41)42/h12-16H,2-11,27H2,1H3,(H,28,44)(H,29,43)(H,30,46)(H,31,47)(H,32,45)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t12-,13-,14-,15-,16-/m0/s1
InChIKey
JTGOQTIYCHUCQI-QXKUPLGCSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.22723 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.23451 240.8
[M+Na]+ 731.21645 235.9
[M-H]- 707.21995 244.6
[M+NH4]+ 726.26105 242.1
[M+K]+ 747.19039 233.5
[M+H-H2O]+ 691.22449 222.0
[M+HCOO]- 753.22543 243.2
[M+CH3COO]- 767.24108 285.7
[M+Na-2H]- 729.20190 277.1
[M]+ 708.22668 270.5
[M]- 708.22778 270.5
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.