PubChemLite - Larotinib (C24H26ClFN4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4C[C@@H]5[C@H](C4)OCCO5

InChI

InChI=1S/C24H26ClFN4O4/c1-31-20-11-19-16(24(28-14-27-19)29-15-3-4-18(26)17(25)9-15)10-21(20)32-6-2-5-30-12-22-23(13-30)34-8-7-33-22/h3-4,9-11,14,22-23H,2,5-8,12-13H2,1H3,(H,27,28,29)/t22-,23+

InChIKey

UFUKZMIXTOMMLU-ZRZAMGCNSA-N

Compound name

6-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine

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]+	489.16994	216.9
[M+Na]+	511.15188	223.6
[M-H]-	487.15538	223.2
[M+NH4]+	506.19648	221.2
[M+K]+	527.12582	218.8
[M+H-H2O]+	471.15992	203.7
[M+HCOO]-	533.16086	223.1
[M+CH3COO]-	547.17651	223.2
[M+Na-2H]-	509.13733	216.4
[M]+	488.16211	220.3
[M]-	488.16321	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.16994

216.9

[M+Na]+

511.15188

223.6

[M-H]-

487.15538

223.2

[M+NH4]+

506.19648

221.2

[M+K]+

527.12582

218.8

[M+H-H2O]+

471.15992

203.7

[M+HCOO]-

533.16086

223.1

[M+CH3COO]-

547.17651

223.2

[M+Na-2H]-

509.13733

216.4

[M]+

488.16211

220.3

[M]-

488.16321

220.3

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

Larotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe