CID 512520

Nh2-asp-glu-met-glu-glu-cysas

Structural Information

Molecular Formula
C29H45N7O17S3
SMILES
CC(=O)S(=O)(=O)NC(=O)[C@H](CS)NC(=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/C29H45N7O17S3/c1-13(37)56(52,53)36-29(51)19(12-54)35-27(49)17(5-8-22(42)43)32-26(48)16(4-7-21(40)41)33-28(50)18(9-10-55-2)34-25(47)15(3-6-20(38)39)31-24(46)14(30)11-23(44)45/h14-19,54H,3-12,30H2,1-2H3,(H,31,46)(H,32,48)(H,33,50)(H,34,47)(H,35,49)(H,36,51)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
GGRGPCMOMHVLGU-DYKIIFRCSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-(acetylsulfonylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.2034 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.21068 247.4
[M+Na]+ 882.19262 244.9
[M-H]- 858.19612 254.5
[M+NH4]+ 877.23722 250.5
[M+K]+ 898.16656 240.3
[M+H-H2O]+ 842.20066 230.8
[M+HCOO]- 904.20160 251.4
[M+CH3COO]- 918.21725 254.4
[M+Na-2H]- 880.17807 286.8
[M]+ 859.20285 284.9
[M]- 859.20395 284.9
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.