CID 16131255

Einecs 274-930-2

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=CC(=C(C=C8OC7=C6Cl)S(=O)(=O)O)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)Cl)O5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H32Cl4N14O26P2S6/c49-35-38-41(92-39-21(57-38)7-8-22(42(39)100(88,89)90)55-25-12-32(97(79,80)81)27(14-30(25)95(73,74)75)59-47-63-43(51)61-45(65-47)53-17-3-1-5-19(9-17)93(67,68)69)36(50)37-40(35)91-29-16-34(99(85,86)87)24(11-23(29)58-37)56-26-13-33(98(82,83)84)28(15-31(26)96(76,77)78)60-48-64-44(52)62-46(66-48)54-18-4-2-6-20(10-18)94(70,71)72/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
NUYPELOUSXRAIT-UHFFFAOYSA-N
Compound name
6,13-dichloro-2,10-bis[4-[[4-chloro-6-(3-phosphonoanilino)-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-[1,4]benzoxazino[2,3-b]phenoxazine-3,11-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 293.9
[M+Na]+ 1636.8057 309.1
[M-H]- 1612.8092 298.4
[M+NH4]+ 1631.8503 300.2
[M+K]+ 1652.7797 293.0
[M+H-H2O]+ 1596.8138 289.3
[M+HCOO]- 1658.8147 300.3
[M+CH3COO]- 1672.8304 301.4
[M+Na-2H]- 1634.7912 309.4
[M]+ 1613.8160 320.9
[M]- 1613.8170 320.9
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.