CID 381692

168287-12-5

Structural Information

Molecular Formula
C43H38N12O17S4
SMILES
CN1C=C(C=C1C(=O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=NN4C)NC(=O)NC5=NN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CC8=C(C=C(C=C8C=C7)S(=O)(=O)O)S(=O)(=O)O)C)C
InChI
InChI=1S/C43H38N12O17S4/c1-52-19-25(13-31(52)39(56)44-23-7-5-21-9-27(73(61,62)63)15-35(29(21)11-23)75(67,68)69)46-41(58)33-17-37(50-54(33)3)48-43(60)49-38-18-34(55(4)51-38)42(59)47-26-14-32(53(2)20-26)40(57)45-24-8-6-22-10-28(74(64,65)66)16-36(30(22)12-24)76(70,71)72/h5-20H,1-4H3,(H,44,56)(H,45,57)(H,46,58)(H,47,59)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,48,49,50,51,60)
InChIKey
GCGPRGWDXASILB-UHFFFAOYSA-N
Compound name
7-[[4-[[5-[[5-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrazol-3-yl]carbamoylamino]-2-methylpyrazole-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1122.1361 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.1434 290.7
[M+Na]+ 1145.1253 306.2
[M-H]- 1121.1288 296.0
[M+NH4]+ 1140.1699 298.2
[M+K]+ 1161.0993 297.1
[M+H-H2O]+ 1105.1334 275.5
[M+HCOO]- 1167.1343 297.8
[M+CH3COO]- 1181.1500 299.4
[M+Na-2H]- 1143.1108 298.1
[M]+ 1122.1356 336.8
[M]- 1122.1366 336.8
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.