CID 168377

1,4-benzenedisulfonic acid, 2-((4-((2-((4-((3-((4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino)-2,4,6-trimethyl-5-sulfophenyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)ethyl)amino)-6-chloro-1,3,5-triazin-2-yl)amino)-, sodium salt (1:4)

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 268.6
[M+Na]+ 1089.0313 282.9
[M-H]- 1065.0348 267.3
[M+NH4]+ 1084.0759 273.8
[M+K]+ 1105.0053 264.9
[M+H-H2O]+ 1049.0394 256.5
[M+HCOO]- 1111.0403 274.5
[M+CH3COO]- 1125.0560 276.9
[M+Na-2H]- 1087.0168 285.4
[M]+ 1066.0416 306.1
[M]- 1066.0426 306.1
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

patents stripe