CID 373986

Nsc651017

Structural Information

Molecular Formula
C45H40N10O17S4
SMILES
CN1C=C(C=C1C(=O)NC2=C(C3=C(C=C2)C(=CC=C3)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=C(C8=C(C=C7)C(=CC=C8)S(=O)(=O)O)S(=O)(=O)O)C)C
InChI
InChI=1S/C45H40N10O17S4/c1-52-19-23(15-35(52)43(58)50-31-13-11-27-29(39(31)75(67,68)69)7-5-9-37(27)73(61,62)63)46-41(56)33-17-25(21-54(33)3)48-45(60)49-26-18-34(55(4)22-26)42(57)47-24-16-36(53(2)20-24)44(59)51-32-14-12-28-30(40(32)76(70,71)72)8-6-10-38(28)74(64,65)66/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
NFANKNSJDIXGEN-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[[5-[[5-[(1,5-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-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1120.1456 Da
Monoisotopic Mass

0.7
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

No patent data available for this compound.