6-carbamimidoyl-2-[2-hydroxy-5-(3-methoxy-phenyl)-indan-1-yl]-hexanoic acid (C23H28N2O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.212176	196.4
[M+Na]+	419.194118	199.1
[M-H]-	395.197624	200.1
[M+NH4]+	414.238723	207.6
[M+K]+	435.168058	194.5
[M+H-H2O]+	379.202160	188.6
[M+HCOO]-	441.203101	213.1
[M+CH3COO]-	455.218751	226.3
[M+Na-2H]-	417.179566	192.5
[M]+	396.20435142	194.6
[M]-	396.20544858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.212176

196.4

[M+Na]+

419.194118

199.1

[M-H]-

395.197624

200.1

[M+NH4]+

414.238723

207.6

[M+K]+

435.168058

194.5

[M+H-H2O]+

379.202160

188.6

[M+HCOO]-

441.203101

213.1

[M+CH3COO]-

455.218751

226.3

[M+Na-2H]-

417.179566

192.5

[M]+

396.20435142

194.6

[M]-

396.20544858

194.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe