CID 172054420

Schembl27336276

Structural Information

Molecular Formula
C45H39IN8O12
SMILES
C/C(=C\C1=CC=C(C=C1)O)/C(=O)NC2=CC=C(C=C2)C(=O)N[C@@H](CC3=NNN=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C(C(=C(C=C5)C(=O)NC6=C(C(=C(C=C6)C(=O)O)O)OC)O)OC)I
InChI
InChI=1S/C45H39IN8O12/c1-22(18-23-4-11-28(55)12-5-23)40(58)48-25-8-6-24(7-9-25)41(59)52-35(20-27-21-47-54-53-27)44(62)49-26-10-13-29(32(46)19-26)42(60)50-33-16-14-30(36(56)38(33)65-2)43(61)51-34-17-15-31(45(63)64)37(57)39(34)66-3/h4-19,21,35,55-57H,20H2,1-3H3,(H,48,58)(H,49,62)(H,50,60)(H,51,61)(H,52,59)(H,63,64)(H,47,53,54)/b22-18+/t35-/m0/s1
InChIKey
YJRYJVQWSGMMCJ-ADPLKDINSA-N
Compound name
2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-3-(2H-triazol-4-yl)propanoyl]amino]-2-iodobenzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1010.1732 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.1805 288.4
[M+Na]+ 1033.1624 293.9
[M-H]- 1009.1659 291.0
[M+NH4]+ 1028.2070 291.8
[M+K]+ 1049.1364 284.9
[M+H-H2O]+ 993.17046 265.6
[M+HCOO]- 1055.1714 291.9
[M+CH3COO]- 1069.1871 294.1
[M+Na-2H]- 1031.1479 310.5
[M]+ 1010.1727 323.9
[M]- 1010.1737 323.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe