CID 129907441

2-[6-(dimethylamino)-3-(dimethyl-$l^{5}-azanylidene)-4,4a-dihydroxanthen-9-yl]-4-[[3-[[1-[3-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridyl)amino]-3-oxo-propyl]-4-[(3-hydroxy-1,6-dimethyl-4-oxo-2-pyridyl)methylamino]-4-oxo-1-[2-oxo-2-[(1,3,6-trimethyl-4-oxo-2-pyridyl)methylamino]ethyl]butyl]amino]-3-oxo-propyl]carbamothioylamino]benzoic acid

Structural Information

Molecular Formula
C61H74N11O12S
SMILES
CC1=CC(=O)C(=C(N1C)CNC(=O)CC(CCC(=O)NCC2=C(C(=O)C=C(N2C)C)O)(CCC(=O)NC3=C(C(=O)C=C(N3C)C)O)NC(=O)CCNC(=S)NC4=CC(=C(C=C4)C(=O)O)C5=C6C=CC(=[N+](C)C)CC6OC7=C5C=CC(=C7)N(C)C)C
InChI
InChI=1S/C61H73N11O12S/c1-33-24-46(73)36(4)44(70(33)9)31-64-54(79)30-61(22-19-52(77)66-58-57(81)48(75)26-35(3)72(58)11,21-18-51(76)63-32-45-56(80)47(74)25-34(2)71(45)10)67-53(78)20-23-62-60(85)65-37-12-15-40(59(82)83)43(27-37)55-41-16-13-38(68(5)6)28-49(41)84-50-29-39(69(7)8)14-17-42(50)55/h12-17,24-28,50H,18-23,29-32H2,1-11H3,(H8-,62,63,64,65,66,67,75,76,77,78,79,80,81,82,83,85)/p+1
InChIKey
CNQTXURZLYOHSN-UHFFFAOYSA-O
Compound name
[9-[2-carboxy-5-[[3-[[1-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)amino]-7-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)methylamino]-1,7-dioxo-4-[2-oxo-2-[(1,3,6-trimethyl-4-oxopyridin-2-yl)methylamino]ethyl]heptan-4-yl]amino]-3-oxopropyl]carbamothioylamino]phenyl]-6-(dimethylamino)-4,4a-dihydroxanthen-3-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1184.5239 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1185.5312 340.2
[M+Na]+ 1207.5131 348.8
[M-H]- 1183.5166 344.2
[M+NH4]+ 1202.5577 346.1
[M+K]+ 1223.4871 334.3
[M+H-H2O]+ 1167.5212 323.2
[M+HCOO]- 1229.5221 345.1
[M+CH3COO]- 1243.5378 346.0
[M+Na-2H]- 1205.4986 377.6
[M]+ 1184.5234 397.3
[M]- 1184.5244 397.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.