CID 512496

Nh2-asp-glu-met-glu-glu-cysn

Structural Information

Molecular Formula
C26H42N6O13S2
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C26H42N6O13S2/c1-47-11-8-17(32-24(43)15(3-6-19(35)36)29-22(41)13(27)12-21(39)40)26(45)31-16(4-7-20(37)38)25(44)30-14(2-5-18(33)34)23(42)28-9-10-46/h13-17,46H,2-12,27H2,1H3,(H,28,42)(H,29,41)(H,30,44)(H,31,45)(H,32,43)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
DDEOLHWFIOONST-WOYTXXSLSA-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-oxo-5-(2-sulfanylethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.2251 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.23238 242.6
[M+Na]+ 733.21432 241.2
[M-H]- 709.21782 246.6
[M+NH4]+ 728.25892 245.4
[M+K]+ 749.18826 237.2
[M+H-H2O]+ 693.22236 225.6
[M+HCOO]- 755.22330 246.4
[M+CH3COO]- 769.23895 284.3
[M+Na-2H]- 731.19977 278.8
[M]+ 710.22455 279.2
[M]- 710.22565 279.2
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.