CID 16131316

Dtxsid00889938

Structural Information

Molecular Formula
C48H32Cl4N14O26P2S6
SMILES
C1=CC(=CC(=C1)P(=O)(O)O)NC2=NC(=NC(=N2)Cl)NC3=C(C=C(C(=C3)S(=O)(=O)O)NC4=C(C5=C(C=C4)N=C6C(=C(C7=NC8=C(C(=C(C=C8)NC9=CC(=C(C=C9S(=O)(=O)O)NC1=NC(=NC(=N1)NC1=CC(=CC=C1)P(=O)(O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)OC7=C6Cl)Cl)O5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H32Cl4N14O26P2S6/c49-33-36-40(92-38-22(58-36)8-10-24(42(38)100(88,89)90)56-26-14-32(98(82,83)84)28(16-30(26)96(76,77)78)60-48-64-44(52)62-46(66-48)54-18-4-2-6-20(12-18)94(70,71)72)34(50)35-39(33)91-37-21(57-35)7-9-23(41(37)99(85,86)87)55-25-13-31(97(79,80)81)27(15-29(25)95(73,74)75)59-47-63-43(51)61-45(65-47)53-17-3-1-5-19(11-17)93(67,68)69/h1-16,55-56H,(H2,67,68,69)(H2,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H2,53,59,61,63,65)(H2,54,60,62,64,66)
InChIKey
KVSSMMDSKZGFII-UHFFFAOYSA-N
Compound name
6,13-dichloro-3,10-bis[4-[[4-chloro-6-(3-phosphonoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-[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

1613.8165 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1614.8238 285.2
[M+Na]+ 1636.8057 293.3
[M+NH4]+ 1631.8503 291.0
[M+K]+ 1652.7797 293.1
[M-H]- 1612.8092 289.4
[M+Na-2H]- 1634.7912 305.8
[M]+ 1613.8160 290.2
[M]- 1613.8170 290.2
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.