CID 381694

Nsc668536

Structural Information

Molecular Formula
C41H36N14O17S4
SMILES
CN1C(=CC(=N1)NC(=O)C2=CC(=NN2C)NC(=O)NC3=NN(C(=C3)C(=O)NC4=NN(C(=C4)C(=O)NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)C)C)C(=O)NC7=CC8=C(C=C(C=C8C=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H36N14O17S4/c1-52-27(37(56)42-21-7-5-19-9-23(73(61,62)63)13-31(25(19)11-21)75(67,68)69)15-33(48-52)44-39(58)29-17-35(50-54(29)3)46-41(60)47-36-18-30(55(4)51-36)40(59)45-34-16-28(53(2)49-34)38(57)43-22-8-6-20-10-24(74(64,65)66)14-32(26(20)12-22)76(70,71)72/h5-18H,1-4H3,(H,42,56)(H,43,57)(H,44,48,58)(H,45,49,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,47,50,51,60)
InChIKey
FHYIJSAAXZWZFF-UHFFFAOYSA-N
Compound name
7-[[5-[[5-[[5-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-2-methylpyrazole-3-carbonyl]amino]-2-methylpyrazole-3-carbonyl]amino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1124.1266 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.1339 284.7
[M+Na]+ 1147.1158 299.5
[M-H]- 1123.1193 287.0
[M+NH4]+ 1142.1604 291.1
[M+K]+ 1163.0898 288.9
[M+H-H2O]+ 1107.1239 269.4
[M+HCOO]- 1169.1248 290.8
[M+CH3COO]- 1183.1405 292.5
[M+Na-2H]- 1145.1013 288.2
[M]+ 1124.1261 328.3
[M]- 1124.1271 328.3
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

No patent data available for this compound.