CID 5273301

Ac-e-m-e-e-e

Structural Information

Molecular Formula
C31H46N6O18S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C31H46N6O18S/c1-14(38)32-20(13-25(47)48)30(53)35-16(4-8-22(41)42)27(50)36-18(11-12-56-2)29(52)34-15(3-7-21(39)40)26(49)33-17(5-9-23(43)44)28(51)37-19(31(54)55)6-10-24(45)46/h15-20H,3-13H2,1-2H3,(H,32,38)(H,33,49)(H,34,52)(H,35,53)(H,36,50)(H,37,51)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,54,55)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
SLBPCEMGCMQJRP-RABCQHRBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.2589 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.26618 256.2
[M+Na]+ 845.24812 248.9
[M-H]- 821.25162 262.2
[M+NH4]+ 840.29272 257.0
[M+K]+ 861.22206 245.9
[M+H-H2O]+ 805.25616 236.2
[M+HCOO]- 867.25710 257.7
[M+CH3COO]- 881.27275 260.7
[M+Na-2H]- 843.23357 294.0
[M]+ 822.25835 283.9
[M]- 822.25945 283.9
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.