CID 373984

Unii-d6p8tk24qp

Structural Information

Molecular Formula
C45H40N10O17S4
SMILES
CN1C=C(C=C1C(=O)NC2=C3C=CC(=CC3=C(C=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=C8C=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)C)C
InChI
InChI=1S/C45H40N10O17S4/c1-52-19-23(13-37(52)43(58)50-33-9-11-39(75(67,68)69)31-17-27(73(61,62)63)5-7-29(31)33)46-41(56)35-15-25(21-54(35)3)48-45(60)49-26-16-36(55(4)22-26)42(57)47-24-14-38(53(2)20-24)44(59)51-34-10-12-40(76(70,71)72)32-18-28(74(64,65)66)6-8-30(32)34/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,50,58)(H,51,59)(H2,48,49,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
JENQYCHCYPVWHE-UHFFFAOYSA-N
Compound name
4-[[4-[[4-[[5-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
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