CID 132472053

Ec 418-000-8

Structural Information

Molecular Formula
C42H36Cl2F2N14O14S4
SMILES
CC(CNC1=C(C2=C(C=C1)NC3=C(O2)C(=C4C(=C3Cl)OC5=C(N4)C=CC(=C5S(=O)(=O)O)NCC(C)NC6=NC(=NC(=N6)NC7=CC=CC=C7S(=O)(=O)O)F)Cl)S(=O)(=O)O)NC8=NC(=NC(=N8)NC9=CC=CC=C9S(=O)(=O)O)F
InChI
InChI=1S/C42H36Cl2F2N14O14S4/c1-17(49-39-55-37(45)57-41(59-39)53-19-7-3-5-9-25(19)75(61,62)63)15-47-23-13-11-21-31(35(23)77(67,68)69)73-33-27(43)30-34(28(44)29(33)51-21)74-32-22(52-30)12-14-24(36(32)78(70,71)72)48-16-18(2)50-40-56-38(46)58-42(60-40)54-20-8-4-6-10-26(20)76(64,65)66/h3-14,17-18,47-48,51-52H,15-16H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,49,53,55,57,59)(H2,50,54,56,58,60)
InChIKey
CGEXWUIKMCUAMB-UHFFFAOYSA-N
Compound name
6,13-dichloro-3,10-bis[2-[[4-fluoro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]propylamino]-7,14-dihydro-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1196.0763 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.0836 277.2
[M+Na]+ 1219.0655 291.0
[M-H]- 1195.0690 275.4
[M+NH4]+ 1214.1101 282.6
[M+K]+ 1235.0395 274.2
[M+H-H2O]+ 1179.0736 267.3
[M+HCOO]- 1241.0745 282.9
[M+CH3COO]- 1255.0902 284.9
[M+Na-2H]- 1217.0510 291.8
[M]+ 1196.0758 320.6
[M]- 1196.0768 320.6
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.