CID 132978

Fce 26644 free base

Structural Information

Molecular Formula
C45H40N10O17S4
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(=CN4C)NC(=O)NC5=CN(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/C45H40N10O17S4/c1-52-19-27(13-35(52)41(56)46-25-7-5-23-9-31(73(61,62)63)17-39(33(23)11-25)75(67,68)69)48-43(58)37-15-29(21-54(37)3)50-45(60)51-30-16-38(55(4)22-30)44(59)49-28-14-36(53(2)20-28)42(57)47-26-8-6-24-10-32(74(64,65)66)18-40(34(24)12-26)76(70,71)72/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
WQHXQLSSMJYNOJ-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[5-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

62
Patents

1120.1456 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.1529 296.9
[M+Na]+ 1143.1348 313.0
[M-H]- 1119.1383 305.2
[M+NH4]+ 1138.1794 305.6
[M+K]+ 1159.1088 305.5
[M+H-H2O]+ 1103.1429 281.9
[M+HCOO]- 1165.1438 305.1
[M+CH3COO]- 1179.1595 306.6
[M+Na-2H]- 1141.1203 308.4
[M]+ 1120.1451 345.3
[M]- 1120.1461 345.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe