PubChemLite - 25903-31-5 (C33H38I6N4O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I

InChI

InChI=1S/C33H38I6N4O8/c1-3-10-18(44)40-14-16-24(34)22(32(48)49)28(38)30(26(16)36)42-20(46)12-8-6-5-7-9-13-21(47)43-31-27(37)17(15-41-19(45)11-4-2)25(35)23(29(31)39)33(50)51/h3-15H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H,48,49)(H,50,51)

InChIKey

ZVVAYUDTNDEEJR-UHFFFAOYSA-N

Compound name

3-[(butanoylamino)methyl]-5-[[9-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid

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]+	1380.7031	362.4
[M+Na]+	1402.6850	364.0
[M-H]-	1378.6885	363.4
[M+NH4]+	1397.7296	363.5
[M+K]+	1418.6590	363.7
[M+H-H2O]+	1362.6931	362.1
[M+HCOO]-	1424.6940	362.2
[M+CH3COO]-	1438.7097	261.8
[M+Na-2H]-	1400.6705	314.1
[M]+	1379.6953	359.4
[M]-	1379.6963	359.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1380.7031

362.4

[M+Na]+

1402.6850

364.0

[M-H]-

1378.6885

363.4

[M+NH4]+

1397.7296

363.5

[M+K]+

1418.6590

363.7

[M+H-H2O]+

1362.6931

362.1

[M+HCOO]-

1424.6940

362.2

[M+CH3COO]-

1438.7097

261.8

[M+Na-2H]-

1400.6705

314.1

[M]+

1379.6953

359.4

[M]-

1379.6963

359.4

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

25903-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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