CID 16129902

Nsc670887

Structural Information

Molecular Formula
C57H56N14O19P4
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)C5=CC(=CN5C)NC(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NC8=CN(C(=C8)C(=O)NC9=CC1=C(C=CC=C1P(=O)(O)O)C(=C9)P(=O)(O)O)C)C)C
InChI
InChI=1S/C57H56N14O19P4/c1-66-23-31(15-41(66)51(72)58-29-13-39-37(49(21-29)93(85,86)87)9-7-11-47(39)91(79,80)81)60-53(74)43-17-33(25-68(43)3)62-55(76)45-19-35(27-70(45)5)64-57(78)65-36-20-46(71(6)28-36)56(77)63-34-18-44(69(4)26-34)54(75)61-32-16-42(67(2)24-32)52(73)59-30-14-40-38(50(22-30)94(88,89)90)10-8-12-48(40)92(82,83)84/h7-28H,1-6H3,(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77)(H2,64,65,78)(H2,79,80,81)(H2,82,83,84)(H2,85,86,87)(H2,88,89,90)
InChIKey
VNGCSZWBCUHVCC-UHFFFAOYSA-N
Compound name
[3-[[4-[[4-[[4-[[5-[[5-[[5-[(4,8-diphosphononaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-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

1364.2797 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.2870 323.2
[M+Na]+ 1387.2689 335.7
[M-H]- 1363.2724 332.3
[M+NH4]+ 1382.3135 329.2
[M+K]+ 1403.2429 333.6
[M+H-H2O]+ 1347.2770 303.2
[M+HCOO]- 1409.2779 328.0
[M+CH3COO]- 1423.2936 328.6
[M+Na-2H]- 1385.2544 331.8
[M]+ 1364.2792 347.1
[M]- 1364.2802 347.1
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.