CID 512526

Nh2-asp-glu-met-glu-glu-cpc-oh

Structural Information

Molecular Formula
C30H46N6O15S
SMILES
CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC1(CCCC1)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C30H46N6O15S/c1-52-13-10-19(35-25(46)16(4-7-20(37)38)32-24(45)15(31)14-23(43)44)27(48)33-17(5-8-21(39)40)26(47)34-18(6-9-22(41)42)28(49)36-30(29(50)51)11-2-3-12-30/h15-19H,2-14,31H2,1H3,(H,32,45)(H,33,48)(H,34,47)(H,35,46)(H,36,49)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t15-,16-,17-,18-,19-/m0/s1
InChIKey
VZQRSFQEKFMEJU-VMXHOPILSA-N
Compound name
1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.2742 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.28148 245.0
[M+Na]+ 785.26342 240.8
[M-H]- 761.26692 250.2
[M+NH4]+ 780.30802 246.8
[M+K]+ 801.23736 241.0
[M+H-H2O]+ 745.27146 225.0
[M+HCOO]- 807.27240 247.8
[M+CH3COO]- 821.28805 251.1
[M+Na-2H]- 783.24887 279.6
[M]+ 762.27365 274.9
[M]- 762.27475 274.9
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.