CID 497563

N-[(2s)-2-amino-2-cyclohexylethanoyl]-l-.alpha.-glutamyl-l-.alpha.-glutamyl-l-cysteine

Structural Information

Molecular Formula
C21H34N4O9S
SMILES
C1CCC(CC1)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N
InChI
InChI=1S/C21H34N4O9S/c22-17(11-4-2-1-3-5-11)20(32)24-13(7-9-16(28)29)18(30)23-12(6-8-15(26)27)19(31)25-14(10-35)21(33)34/h11-14,17,35H,1-10,22H2,(H,23,30)(H,24,32)(H,25,31)(H,26,27)(H,28,29)(H,33,34)/t12-,13-,14-,17-/m0/s1
InChIKey
ROOZOWLFPFVOSN-WSMBLCCSSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.20465 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.21193 215.9
[M+Na]+ 541.19387 227.0
[M-H]- 517.19737 226.2
[M+NH4]+ 536.23847 222.2
[M+K]+ 557.16781 208.1
[M+H-H2O]+ 501.20191 206.3
[M+HCOO]- 563.20285 202.7
[M+CH3COO]- 577.21850 248.5
[M+Na-2H]- 539.17932 203.9
[M]+ 518.20410 204.7
[M]- 518.20520 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.