PubChemLite - 73912-24-0 (C42H49O4P)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)C3CCCCC3)OP(OC4=C(C2)C=C(C=C4C5CCCCC5)C)OC6=CC=C(C=C6)C(C)(C)C7=CC=C(C=C7)O

InChI

InChI=1S/C42H49O4P/c1-28-23-32-27-33-24-29(2)26-39(31-13-9-6-10-14-31)41(33)46-47(45-40(32)38(25-28)30-11-7-5-8-12-30)44-37-21-17-35(18-22-37)42(3,4)34-15-19-36(43)20-16-34/h15-26,30-31,43H,5-14,27H2,1-4H3

InChIKey

SVTSAXSWFMCSCB-UHFFFAOYSA-N

Compound name

4-[2-[4-[(1,9-dicyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]phenyl]propan-2-yl]phenol

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]+	649.34413	216.2
[M+Na]+	671.32607	216.6
[M-H]-	647.32957	221.1
[M+NH4]+	666.37067	215.0
[M+K]+	687.30001	215.4
[M+H-H2O]+	631.33411	206.8
[M+HCOO]-	693.33505	218.4
[M+CH3COO]-	707.35070	215.1
[M+Na-2H]-	669.31152	208.3
[M]+	648.33630	212.2
[M]-	648.33740	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.34413

216.2

[M+Na]+

671.32607

216.6

[M-H]-

647.32957

221.1

[M+NH4]+

666.37067

215.0

[M+K]+

687.30001

215.4

[M+H-H2O]+

631.33411

206.8

[M+HCOO]-

693.33505

218.4

[M+CH3COO]-

707.35070

215.1

[M+Na-2H]-

669.31152

208.3

[M]+

648.33630

212.2

[M]-

648.33740

212.2

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

73912-24-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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