CID 136144537

Einecs 275-295-4

Structural Information

Molecular Formula
C42H23ClF2N12O11S4
SMILES
C1=CC(=CC(=C1)NS(=O)(=O)C2=CC=CC3=C2C4=NC3=NC5=C6C(=C(N5)N=C7C8=C(C=CC=C8S(=O)(=O)O)C(=N7)N=C9C1=C(C=CC=C1S(=O)(=O)O)C(=N4)N9)C=CC=C6S(=O)(=O)O)NC1=C(C(=NC(=N1)F)F)Cl
InChI
InChI=1S/C42H23ClF2N12O11S4/c43-31-32(44)47-42(45)56-41(31)46-17-6-1-7-18(16-17)57-69(58,59)23-12-2-8-19-27(23)37-48-33(19)50-38-29-21(10-4-14-25(29)71(63,64)65)35(52-38)54-40-30-22(11-5-15-26(30)72(66,67)68)36(55-40)53-39-28-20(34(49-37)51-39)9-3-13-24(28)70(60,61)62/h1-16,57H,(H,46,47,56)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,48,49,50,51,52,53,54,55)
InChIKey
OLIJDIYTEZCOLA-UHFFFAOYSA-N
Compound name
32-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]sulfamoyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1072.0149 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.0222 258.1
[M+Na]+ 1095.0041 277.2
[M-H]- 1071.0076 255.2
[M+NH4]+ 1090.0487 264.0
[M+K]+ 1110.9781 260.5
[M+H-H2O]+ 1055.0122 244.2
[M+HCOO]- 1117.0131 264.7
[M+CH3COO]- 1131.0288 267.0
[M+Na-2H]- 1092.9896 246.0
[M]+ 1072.0144 296.5
[M]- 1072.0154 296.5
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

No patent data available for this compound.