100311-02-2 (C33H40I6N6O14)

Structural Information

Molecular Formula

SMILES

CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

InChI

InChI=1S/C33H40I6N6O14/c1-44(28-24(36)18(30(56)40-4-12(50)8-46)22(34)19(25(28)37)31(57)41-5-13(51)9-47)16(54)3-17(55)45(2)29-26(38)20(32(58)42-6-14(52)10-48)23(35)21(27(29)39)33(59)43-7-15(53)11-49/h12-15,46-53H,3-11H2,1-2H3,(H,40,56)(H,41,57)(H,42,58)(H,43,59)

InChIKey

BNZPTPGBZTZFNB-UHFFFAOYSA-N

Compound name

5-[[3-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-N-methylanilino]-3-oxopropanoyl]-methylamino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

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]+	1506.694376	312.2
[M+Na]+	1528.676318	311.9
[M-H]-	1504.679824	312.6
[M+NH4]+	1523.720923	312.2
[M+K]+	1544.650258	311.0
[M+H-H2O]+	1488.684360	309.7
[M+HCOO]-	1550.685301	312.2
[M+CH3COO]-	1564.700951	312.4
[M+Na-2H]-	1526.661766	316.2
[M]+	1505.68655142	314.2
[M]-	1505.68764858	314.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1506.694376

312.2

[M+Na]+

1528.676318

311.9

[M-H]-

1504.679824

312.6

[M+NH4]+

1523.720923

312.2

[M+K]+

1544.650258

311.0

[M+H-H2O]+

1488.684360

309.7

[M+HCOO]-

1550.685301

312.2

[M+CH3COO]-

1564.700951

312.4

[M+Na-2H]-

1526.661766

316.2

[M]+

1505.68655142

314.2

[M]-

1505.68764858

314.2

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

100311-02-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe