CID 213045

Iosimenol

Structural Information

Molecular Formula
C31H36I6N6O14
SMILES
C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)C(=O)N)I)N(CC(CO)O)C(=O)CC(=O)N(CC(CO)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)N)I)I
InChI
InChI=1S/C31H36I6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)
InChIKey
DLPPIGPJCKKVBA-UHFFFAOYSA-N
Compound name
5-[[3-[3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]-(2,3-dihydroxypropyl)amino]-3-N-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

415
Patents

1477.6558 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1478.6631 323.4
[M+Na]+ 1500.6450 323.7
[M+NH4]+ 1495.6896 323.7
[M+K]+ 1516.6190 323.3
[M-H]- 1476.6485 323.4
[M+Na-2H]- 1498.6305 324.7
[M]+ 1477.6553 323.6
[M]- 1477.6563 323.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe