PubChemLite - 13474-96-9 (C42H89O21P3)

Structural Information

Molecular Formula

SMILES

CC(COCC(C)OP(OC(C)COCC(C)O)OC(C)COCC(C)OP(OC(C)COCC(C)O)OC(C)COCC(C)OP(OC(C)COCC(C)O)OC(C)COCC(C)O)O

InChI

InChI=1S/C42H89O21P3/c1-29(43)15-48-20-34(6)55-64(56-35(7)21-49-16-30(2)44)60-39(11)25-53-27-41(13)62-66(59-38(10)24-52-19-33(5)47)63-42(14)28-54-26-40(12)61-65(57-36(8)22-50-17-31(3)45)58-37(9)23-51-18-32(4)46/h29-47H,15-28H2,1-14H3

InChIKey

YUQUMZODFSNECB-UHFFFAOYSA-N

Compound name

bis[1-[2-[bis[1-(2-hydroxypropoxy)propan-2-yloxy]phosphanyloxy]propoxy]propan-2-yl] 1-(2-hydroxypropoxy)propan-2-yl phosphite

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]+	1023.5182	407.3
[M+Na]+	1045.5001	399.9
[M-H]-	1021.5036	409.8
[M+NH4]+	1040.5447	429.6
[M+K]+	1061.4741	407.5
[M+H-H2O]+	1005.5082	389.0
[M+HCOO]-	1067.5091	362.4
[M+CH3COO]-	1081.5248	318.7
[M+Na-2H]-	1043.4856	313.7
[M]+	1022.5104	423.6
[M]-	1022.5114	423.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1023.5182

407.3

[M+Na]+

1045.5001

399.9

[M-H]-

1021.5036

409.8

[M+NH4]+

1040.5447

429.6

[M+K]+

1061.4741

407.5

[M+H-H2O]+

1005.5082

389.0

[M+HCOO]-

1067.5091

362.4

[M+CH3COO]-

1081.5248

318.7

[M+Na-2H]-

1043.4856

313.7

[M]+

1022.5104

423.6

[M]-

1022.5114

423.6

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

13474-96-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe