CID 168377

25505-87-7

Structural Information

Molecular Formula
C37H32Cl2N12O14S4
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NCCNC3=NC(=NC(=N3)Cl)NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)Cl)C)S(=O)(=O)O)C)NC5=CC(=C(C6=C5C(=O)C7=CC=CC=C7C6=O)N)S(=O)(=O)O
InChI
InChI=1S/C37H32Cl2N12O14S4/c1-14-27(43-21-13-23(68(60,61)62)26(40)25-24(21)29(52)18-6-4-5-7-19(18)30(25)53)15(2)31(69(63,64)65)16(3)28(14)45-37-49-33(39)47-35(51-37)42-11-10-41-34-46-32(38)48-36(50-34)44-20-12-17(66(54,55)56)8-9-22(20)67(57,58)59/h4-9,12-13,43H,10-11,40H2,1-3H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H2,41,44,46,48,50)(H2,42,45,47,49,51)
InChIKey
BUXJVBRIWXHBFM-UHFFFAOYSA-N
Compound name
2-[[4-[2-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4,6-trimethyl-5-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1066.0421 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.0494 248.4
[M+Na]+ 1089.0313 257.5
[M+NH4]+ 1084.0759 254.9
[M+K]+ 1105.0053 257.1
[M-H]- 1065.0348 250.5
[M+Na-2H]- 1087.0168 275.2
[M]+ 1066.0416 253.3
[M]- 1066.0426 253.3
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

patents stripe