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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.