CID 16129893

Nsc664739

Structural Information

Molecular Formula
C57H52N14O19S4
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)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=C(C=C1C=C9)S(=O)(=O)O)S(=O)(=O)O)C)C)C
InChI
InChI=1S/C57H52N14O19S4/c1-66-23-33(15-43(66)51(72)58-31-9-7-29-11-39(91(79,80)81)21-49(41(29)13-31)93(85,86)87)60-53(74)45-17-35(25-68(45)3)62-55(76)47-19-37(27-70(47)5)64-57(78)65-38-20-48(71(6)28-38)56(77)63-36-18-46(69(4)26-36)54(75)61-34-16-44(67(2)24-34)52(73)59-32-10-8-30-12-40(92(82,83)84)22-50(42(30)14-32)94(88,89)90/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)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKey
JYZKLUFPIRGWOO-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[[5-[[5-[[5-[(6,8-disulfonaphthalen-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]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1364.2416 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.2489 323.8
[M+Na]+ 1387.2308 340.1
[M-H]- 1363.2343 333.1
[M+NH4]+ 1382.2754 332.6
[M+K]+ 1403.2048 334.7
[M+H-H2O]+ 1347.2389 308.5
[M+HCOO]- 1409.2398 331.1
[M+CH3COO]- 1423.2555 331.5
[M+Na-2H]- 1385.2163 334.4
[M]+ 1364.2411 373.3
[M]- 1364.2421 373.3
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.