CID 377204

Nsc658434

Structural Information

Molecular Formula
C45H44N10O17P4
SMILES
CN1C=C(C=C1C(=O)NC2=CC3=C(C=CC=C3P(=O)(O)O)C(=C2)P(=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=CC=C8P(=O)(O)O)C(=C7)P(=O)(O)O)C)C
InChI
InChI=1S/C45H44N10O17P4/c1-52-19-25(13-33(52)41(56)46-23-11-31-29(39(17-23)75(67,68)69)7-5-9-37(31)73(61,62)63)48-43(58)35-15-27(21-54(35)3)50-45(60)51-28-16-36(55(4)22-28)44(59)49-26-14-34(53(2)20-26)42(57)47-24-12-32-30(40(18-24)76(70,71)72)8-6-10-38(32)74(64,65)66/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H2,61,62,63)(H2,64,65,66)(H2,67,68,69)(H2,70,71,72)
InChIKey
OHGWMLLEXNBNHH-UHFFFAOYSA-N
Compound name
[3-[[4-[[4-[[5-[[5-[(4,8-diphosphononaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-phosphononaphthalen-1-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1120.1836 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.1909 298.7
[M+Na]+ 1143.1728 310.9
[M-H]- 1119.1763 307.4
[M+NH4]+ 1138.2174 304.7
[M+K]+ 1159.1468 307.0
[M+H-H2O]+ 1103.1809 279.0
[M+HCOO]- 1165.1818 304.4
[M+CH3COO]- 1179.1975 306.1
[M+Na-2H]- 1141.1583 307.0
[M]+ 1120.1831 320.0
[M]- 1120.1841 320.0
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.