CID 90476751

Ec 400-050-7

Structural Information

Molecular Formula
C42H36Cl2F2N14O20S6
SMILES
CCCN(C1=C(C2=C(C=C1)NC3=C(O2)C(=C4C(=C3Cl)OC5=C(N4)C=CC(=C5S(=O)(=O)O)N(CCC)NC6=NC(=NC(=N6)NC7=C(C=CC(=C7)S(=O)(=O)O)S(=O)(=O)O)F)Cl)S(=O)(=O)O)NC8=NC(=NC(=N8)NC9=C(C=CC(=C9)S(=O)(=O)O)S(=O)(=O)O)F
InChI
InChI=1S/C42H36Cl2F2N14O20S6/c1-3-13-59(57-41-53-37(45)51-39(55-41)49-21-15-17(81(61,62)63)5-11-25(21)83(67,68)69)23-9-7-19-31(35(23)85(73,74)75)79-33-27(43)30-34(28(44)29(33)47-19)80-32-20(48-30)8-10-24(36(32)86(76,77)78)60(14-4-2)58-42-54-38(46)52-40(56-42)50-22-16-18(82(64,65)66)6-12-26(22)84(70,71)72/h5-12,15-16,47-48H,3-4,13-14H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,49,51,53,55,57)(H2,50,52,54,56,58)
InChIKey
VJRMKJGZNRUWIA-UHFFFAOYSA-N
Compound name
6,13-dichloro-3,10-bis[[[4-(2,5-disulfoanilino)-6-fluoro-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

1355.99 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1356.9973 287.2
[M+Na]+ 1378.9792 301.6
[M-H]- 1354.9827 288.6
[M+NH4]+ 1374.0238 293.3
[M+K]+ 1394.9532 284.4
[M+H-H2O]+ 1338.9873 281.0
[M+HCOO]- 1400.9882 293.4
[M+CH3COO]- 1415.0039 294.9
[M+Na-2H]- 1376.9647 301.7
[M]+ 1355.9895 326.1
[M]- 1355.9905 326.1
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.