CID 53471952

78925-22-1

Structural Information

Molecular Formula
C30H20Cl2N6O20S6
SMILES
C1=CC(=C(C2=C1N=C3C(=C(C4=NC5=C(C(=C(C=C5)NC6=C(C=C(C(=C6)S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O)OC4=C3Cl)Cl)O2)S(=O)(=O)O)NC7=C(C=C(C(=C7)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C30H20Cl2N6O20S6/c31-21-23-27(57-25-11(37-23)1-3-13(29(25)63(51,52)53)35-15-7-17(59(39,40)41)9(33)5-19(15)61(45,46)47)22(32)24-28(21)58-26-12(38-24)2-4-14(30(26)64(54,55)56)36-16-8-18(60(42,43)44)10(34)6-20(16)62(48,49)50/h1-8,35-36H,33-34H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
KTAOIBPHDVTOGV-UHFFFAOYSA-N
Compound name
3,10-bis(4-amino-2,5-disulfoanilino)-6,13-dichloro-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.8434 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.8507 255.6
[M+Na]+ 1068.8326 270.2
[M-H]- 1044.8361 259.9
[M+NH4]+ 1063.8772 263.0
[M+K]+ 1084.8066 257.8
[M+H-H2O]+ 1028.8407 252.7
[M+HCOO]- 1090.8416 264.1
[M+CH3COO]- 1104.8573 266.7
[M+Na-2H]- 1066.8181 275.4
[M]+ 1045.8429 292.2
[M]- 1045.8439 292.2
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.