CID 171119211

Alpha-carboxyethylhydroxychroman glutamine

Structural Information

Molecular Formula
C21H30N2O6
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)N[C@@H](CCC(=O)N)C(=O)O)C(=C1O)C)C
InChI
InChI=1S/C21H30N2O6/c1-11-12(2)19-14(13(3)18(11)26)7-9-21(4,29-19)10-8-17(25)23-15(20(27)28)5-6-16(22)24/h15,26H,5-10H2,1-4H3,(H2,22,24)(H,23,25)(H,27,28)/t15-,21-/m0/s1
InChIKey
IVPFPZVDVVKLCQ-BTYIYWSLSA-N
Compound name
(2S)-5-amino-2-[3-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]propanoylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.21768 198.2
[M+Na]+ 429.19962 201.9
[M-H]- 405.20312 199.4
[M+NH4]+ 424.24422 208.6
[M+K]+ 445.17356 201.1
[M+H-H2O]+ 389.20766 192.1
[M+HCOO]- 451.20860 210.6
[M+CH3COO]- 465.22425 230.7
[M+Na-2H]- 427.18507 195.0
[M]+ 406.20985 199.3
[M]- 406.21095 199.3
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.