CID 136274481

136248-03-8

Structural Information

Molecular Formula
C30H22Cl3N9O11S3
SMILES
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)NCCCN=C3C=CC4=NC5=C(C(=C6C(=C5Cl)OC7=C(N6)C=CC(=C7S(=O)(=O)O)N)Cl)OC4=C3S(=O)(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C30H22Cl3N9O11S3/c31-18-21-25(19(32)20-24(18)52-22-14(37-20)7-6-12(34)26(22)55(46,47)48)53-23-15(38-21)8-9-16(27(23)56(49,50)51)35-10-3-11-36-29-40-28(33)41-30(42-29)39-13-4-1-2-5-17(13)54(43,44)45/h1-2,4-9,37H,3,10-11,34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,36,39,40,41,42)
InChIKey
FWPXAACFJLIKJN-UHFFFAOYSA-N
Compound name
10-amino-6,13-dichloro-3-[3-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]propylimino]-7H-[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

884.9667 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.97398 216.5
[M+Na]+ 907.95592 224.1
[M+NH4]+ 903.00052 221.4
[M+K]+ 923.92986 226.8
[M-H]- 883.95942 216.7
[M+Na-2H]- 905.94137 240.1
[M]+ 884.96615 219.4
[M]- 884.96725 219.4
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.