CID 73555312

Dtxsid20905008

Structural Information

Molecular Formula
C46H41Cl2N19O20S6
SMILES
C1CN(CCN1CCNC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)C6=NC(=NC(=N6)NC7=CC(=C(C=C7)N=NC8=CC9=C(C=C(C=C9C=C8S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)Cl
InChI
InChI=1S/C46H41Cl2N19O20S6/c47-39-56-43(60-44(57-39)52-23-1-3-29(31(15-23)54-41(49)68)62-64-33-19-27-21(13-37(33)92(82,83)84)11-25(88(70,71)72)17-35(27)90(76,77)78)51-5-6-66-7-9-67(10-8-66)46-59-40(48)58-45(61-46)53-24-2-4-30(32(16-24)55-42(50)69)63-65-34-20-28-22(14-38(34)93(85,86)87)12-26(89(73,74)75)18-36(28)91(79,80)81/h1-4,11-20H,5-10H2,(H3,49,54,68)(H3,50,55,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,53,58,59,61)(H2,51,52,56,57,60)
InChIKey
YTJPJKSECVVDAA-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[2-[4-[4-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1441.0476 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1442.0549 294.2
[M+Na]+ 1464.0368 306.3
[M-H]- 1440.0403 295.8
[M+NH4]+ 1459.0814 299.1
[M+K]+ 1480.0108 291.8
[M+H-H2O]+ 1424.0449 283.3
[M+HCOO]- 1486.0458 298.9
[M+CH3COO]- 1500.0615 300.0
[M+Na-2H]- 1462.0223 314.5
[M]+ 1441.0471 328.1
[M]- 1441.0481 328.1
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.