CID 5496862

6-carbamimidoyl-2-[2-hydroxy-5-(3-methoxy-phenyl)-indan-1-yl]-hexanoic acid

Structural Information

Molecular Formula
C23H28N2O4
SMILES
COC1=CC=CC(=C1)C2=CC3=C(C=C2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N)N)C(=O)O
InChI
InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
InChIKey
NMOUMGFCBOWPAB-RZUBCFFCSA-N
Compound name
(2R)-7-amino-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2049 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 196.4
[M+Na]+ 419.19412 199.1
[M-H]- 395.19762 200.1
[M+NH4]+ 414.23872 207.6
[M+K]+ 435.16806 194.5
[M+H-H2O]+ 379.20216 188.6
[M+HCOO]- 441.20310 213.1
[M+CH3COO]- 455.21875 226.3
[M+Na-2H]- 417.17957 192.5
[M]+ 396.20435 194.6
[M]- 396.20545 194.6
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.