CID 512501

Nh2-asp-glu-met-glu-glu-vinylgly-oh

Structural Information

Molecular Formula
C28H42N6O15S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC(=O)O)C=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C28H42N6O15S/c1-3-34(13-23(43)44)28(49)18(6-9-21(39)40)33-26(47)16(5-8-20(37)38)31-27(48)17(10-11-50-2)32-25(46)15(4-7-19(35)36)30-24(45)14(29)12-22(41)42/h3,14-18H,1,4-13,29H2,2H3,(H,30,45)(H,31,48)(H,32,46)(H,33,47)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/t14-,15-,16-,17-,18-/m0/s1
InChIKey
VCPHCMPDRYXDRU-ATIWLJMLSA-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-[carboxymethyl(ethenyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.24286 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.25014 245.6
[M+Na]+ 757.23208 240.6
[M-H]- 733.23558 250.4
[M+NH4]+ 752.27668 247.1
[M+K]+ 773.20602 237.1
[M+H-H2O]+ 717.24012 226.5
[M+HCOO]- 779.24106 248.1
[M+CH3COO]- 793.25671 291.9
[M+Na-2H]- 755.21753 282.7
[M]+ 734.24231 277.4
[M]- 734.24341 277.4
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.