PubChemLite - 149646-83-3 (C49H66O10P2)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H](C)OP1OC2=C(C=C(C=C2C(C)(C)C)OC)C3=C(O1)C(=CC(=C3)OC)C(C)(C)C)OP4OC5=C(C=C(C=C5C(C)(C)C)OC)C6=C(O4)C(=CC(=C6)OC)C(C)(C)C

InChI

InChI=1S/C49H66O10P2/c1-28(54-60-56-42-34(20-30(50-15)24-38(42)46(3,4)5)35-21-31(51-16)25-39(43(35)57-60)47(6,7)8)19-29(2)55-61-58-44-36(22-32(52-17)26-40(44)48(9,10)11)37-23-33(53-18)27-41(45(37)59-61)49(12,13)14/h20-29H,19H2,1-18H3/t28-,29-/m1/s1

InChIKey

XMUZNZWRMNWOHX-FQLXRVMXSA-N

Compound name

4,8-ditert-butyl-6-[(2R,4R)-4-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypentan-2-yl]oxy-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepine

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]+	877.42043	317.9
[M+Na]+	899.40237	323.3
[M-H]-	875.40587	330.1
[M+NH4]+	894.44697	313.3
[M+K]+	915.37631	337.4
[M+H-H2O]+	859.41041	308.9
[M+HCOO]-	921.41135	328.5
[M+CH3COO]-	935.42700	301.5
[M+Na-2H]-	897.38782	283.5
[M]+	876.41260	287.2
[M]-	876.41370	287.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.42043

317.9

[M+Na]+

899.40237

323.3

[M-H]-

875.40587

330.1

[M+NH4]+

894.44697

313.3

[M+K]+

915.37631

337.4

[M+H-H2O]+

859.41041

308.9

[M+HCOO]-

921.41135

328.5

[M+CH3COO]-

935.42700

301.5

[M+Na-2H]-

897.38782

283.5

[M]+

876.41260

287.2

[M]-

876.41370

287.2

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

149646-83-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe