PubChemLite - 649559-70-6 (C50H54N2O2P2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)P(C2=C(C3=C(C=C2)N(CCO3)C)C4=C(C=CC5=C4OCCN5C)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C

InChI

InChI=1S/C50H54N2O2P2/c1-31-19-32(2)24-39(23-31)55(40-25-33(3)20-34(4)26-40)45-13-11-43-49(53-17-15-51(43)9)47(45)48-46(14-12-44-50(48)54-18-16-52(44)10)56(41-27-35(5)21-36(6)28-41)42-29-37(7)22-38(8)30-42/h11-14,19-30H,15-18H2,1-10H3

InChIKey

NVDNAKSQNFTFDM-UHFFFAOYSA-N

Compound name

[8-[7-bis(3,5-dimethylphenyl)phosphanyl-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-bis(3,5-dimethylphenyl)phosphane

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]+	777.37328	311.9
[M+Na]+	799.35522	312.3
[M-H]-	775.35872	324.0
[M+NH4]+	794.39982	302.2
[M+K]+	815.32916	307.5
[M+H-H2O]+	759.36326	285.9
[M+HCOO]-	821.36420	321.0
[M+CH3COO]-	835.37985	309.7
[M+Na-2H]-	797.34067	289.1
[M]+	776.36545	308.3
[M]-	776.36655	308.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.37328

311.9

[M+Na]+

799.35522

312.3

[M-H]-

775.35872

324.0

[M+NH4]+

794.39982

302.2

[M+K]+

815.32916

307.5

[M+H-H2O]+

759.36326

285.9

[M+HCOO]-

821.36420

321.0

[M+CH3COO]-

835.37985

309.7

[M+Na-2H]-

797.34067

289.1

[M]+

776.36545

308.3

[M]-

776.36655

308.3

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

649559-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe