CID 5273300

Ac-d-e-m-e-e-d

Structural Information

Molecular Formula
C30H44N6O18S
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](CC(=O)O)C(=O)O
InChI
InChI=1S/C30H44N6O18S/c1-13(37)31-18(11-23(44)45)29(52)34-15(4-7-21(40)41)26(49)35-17(9-10-55-2)28(51)33-14(3-6-20(38)39)25(48)32-16(5-8-22(42)43)27(50)36-19(30(53)54)12-24(46)47/h14-19H,3-12H2,1-2H3,(H,31,37)(H,32,48)(H,33,51)(H,34,52)(H,35,49)(H,36,50)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
HHZXNIFOUSEDJY-DYKIIFRCSA-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]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.2433 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.25058 253.5
[M+Na]+ 831.23252 246.2
[M-H]- 807.23602 259.5
[M+NH4]+ 826.27712 254.3
[M+K]+ 847.20646 243.4
[M+H-H2O]+ 791.24056 233.6
[M+HCOO]- 853.24150 255.1
[M+CH3COO]- 867.25715 258.2
[M+Na-2H]- 829.21797 291.2
[M]+ 808.24275 281.3
[M]- 808.24385 281.3
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.