CID 512519

Nh2-asp-glu-met-glu-glu-.beta.-ala-oh

Structural Information

Molecular Formula
C27H42N6O15S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C27H42N6O15S/c1-49-11-9-17(33-25(46)15(3-6-19(36)37)30-23(44)13(28)12-22(42)43)27(48)32-16(4-7-20(38)39)26(47)31-14(2-5-18(34)35)24(45)29-10-8-21(40)41/h13-17H,2-12,28H2,1H3,(H,29,45)(H,30,44)(H,31,47)(H,32,48)(H,33,46)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
AOWXZGWDJYGVFI-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-(2-carboxyethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.24286 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.25014 243.6
[M+Na]+ 745.23208 238.7
[M-H]- 721.23558 247.4
[M+NH4]+ 740.27668 244.8
[M+K]+ 761.20602 236.2
[M+H-H2O]+ 705.24012 224.7
[M+HCOO]- 767.24106 245.9
[M+CH3COO]- 781.25671 288.0
[M+Na-2H]- 743.21753 279.9
[M]+ 722.24231 273.2
[M]- 722.24341 273.2
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.