CID 138374198

Dhp ether

Structural Information

Molecular Formula
C68H74N8O11
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4C)C(C)OC(C)C6=C7C=C8C(=C(C(=CC9=NC(=CC1=NC(=CC(=C6C)N7)C(=C1C)C(C)O)C(=C9CCC(=O)O)C)N8)CCC(=O)O)C)C(=C3CCC(=O)O)C)CCC(=O)O
InChI
InChI=1S/C68H74N8O11/c1-29-41(13-17-61(79)80)53-28-56-44(16-20-64(85)86)32(4)48(72-56)24-59-68(36(8)52(76-59)25-58-65(37(9)77)33(5)49(73-58)21-45(29)69-53)40(12)87-39(11)67-35(7)50-22-46-30(2)42(14-18-62(81)82)54(70-46)27-55-43(15-19-63(83)84)31(3)47(71-55)23-57-66(38(10)78)34(6)51(74-57)26-60(67)75-50/h21-28,37-40,71-72,74,76-78H,13-20H2,1-12H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKey
GWZHDTBIMSWHQH-UHFFFAOYSA-N
Compound name
3-[12-[1-[1-[13,17-bis(2-carboxyethyl)-7-(1-hydroxyethyl)-3,8,12,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-7-(1-hydroxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

981
References

0
Patents

1178.5477 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.5550 313.0
[M+Na]+ 1201.5369 328.1
[M-H]- 1177.5404 316.2
[M+NH4]+ 1196.5815 318.5
[M+K]+ 1217.5109 318.9
[M+H-H2O]+ 1161.5450 293.4
[M+HCOO]- 1223.5459 317.9
[M+CH3COO]- 1237.5616 318.8
[M+Na-2H]- 1199.5224 297.0
[M]+ 1178.5472 347.3
[M]- 1178.5482 347.3
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.