CID 6436734

Ns00009625

Structural Information

Molecular Formula
C40H44N12O18S6
SMILES
CCN(CC)C1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)N(CC)CC)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H44N12O18S6/c1-5-51(6-2)39-47-35(45-37(49-39)43-29-21-27(71(53,54)55)15-17-31(29)73(59,60)61)41-25-13-11-23(33(19-25)75(65,66)67)9-10-24-12-14-26(20-34(24)76(68,69)70)42-36-46-38(50-40(48-36)52(7-3)8-4)44-30-22-28(72(56,57)58)16-18-32(30)74(62,63)64/h9-22H,5-8H2,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b10-9+
InChIKey
HVAQQSVRRRNRFN-MDZDMXLPSA-N
Compound name
2-[[4-(diethylamino)-6-[4-[(E)-2-[4-[[4-(diethylamino)-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

62
Patents

1172.1221 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.1294 290.7
[M+Na]+ 1195.1113 305.0
[M-H]- 1171.1148 292.9
[M+NH4]+ 1190.1559 296.5
[M+K]+ 1211.0853 285.8
[M+H-H2O]+ 1155.1194 278.6
[M+HCOO]- 1217.1203 296.6
[M+CH3COO]- 1231.1360 298.2
[M+Na-2H]- 1193.0968 305.9
[M]+ 1172.1216 329.3
[M]- 1172.1226 329.3
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