CID 448123

6-carbamimidoyl-2-[2-hydroxy-6-(4-hydroxy-phenyl)-indan-1-yl]-hexanoic acid

Structural Information

Molecular Formula
C22H26N2O4
SMILES
C1[C@@H]([C@H](C2=C1C=CC(=C2)C3=CC=C(C=C3)O)[C@@H](CCCCC(=N)N)C(=O)O)O
InChI
InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
InChIKey
ZSRRBAKATXAISL-LMNJBCLMSA-N
Compound name
(2R)-7-amino-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 191.6
[M+Na]+ 405.17849 194.4
[M-H]- 381.18199 194.3
[M+NH4]+ 400.22309 202.8
[M+K]+ 421.15243 189.3
[M+H-H2O]+ 365.18653 184.4
[M+HCOO]- 427.18747 207.2
[M+CH3COO]- 441.20312 221.3
[M+Na-2H]- 403.16394 187.9
[M]+ 382.18872 187.8
[M]- 382.18982 187.8
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.