CID 136192471

71002-21-6

Structural Information

Molecular Formula
C52H34Cl2N14O34S10
SMILES
C1=CC2=C(C=C(C(=C2C(=C1)S(=O)(=O)O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)NC6=CC(=C(C=C6S(=O)(=O)O)NC7=NC(=NC(=N7)NC8=C9C(=CC(=C8)S(=O)(=O)O)C=C(C(=C9O)N=NC1=CC(=C2C=CC=C(C2=C1O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C52H34Cl2N14O34S10/c53-47-59-49(63-51(61-47)57-25-11-19(103(73,74)75)7-17-9-35(111(97,98)99)41(45(71)37(17)25)67-65-27-15-31(107(85,86)87)21-3-1-5-29(105(79,80)81)39(21)43(27)69)55-23-13-34(110(94,95)96)24(14-33(23)109(91,92)93)56-50-60-48(54)62-52(64-50)58-26-12-20(104(76,77)78)8-18-10-36(112(100,101)102)42(46(72)38(18)26)68-66-28-16-32(108(88,89)90)22-4-2-6-30(106(82,83)84)40(22)44(28)70/h1-16,69-72H,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H2,55,57,59,61,63)(H2,56,58,60,62,64)
InChIKey
ZRMGKDQMUFLULP-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-[[4-chloro-6-[[8-hydroxy-7-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2,5-disulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1787.7946 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1788.8019 305.4
[M+Na]+ 1810.7838 317.0
[M-H]- 1786.7873 311.1
[M+NH4]+ 1805.8284 310.8
[M+K]+ 1826.7578 305.7
[M+H-H2O]+ 1770.7919 302.7
[M+HCOO]- 1832.7928 310.5
[M+CH3COO]- 1846.8085 311.0
[M+Na-2H]- 1808.7693 319.2
[M]+ 1787.7941 326.5
[M]- 1787.7951 326.5
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.