CID 135524774

4',5'-d]pyran-5-ylmethoxy)-phenyl]-porphyrin

Structural Information

Molecular Formula
C56H29F19N4O6
SMILES
CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)COC4=C(C(=C(C(=C4F)F)C5=C6C=CC(=C(C7=NC(=C(C8=CC=C(N8)C(=C9C=CC5=N9)C1=C(C(=C(C(=C1F)F)F)F)F)C1=C(C(=C(C(=C1F)F)F)F)F)C=C7)C1=C(C(=C(C(=C1F)F)F)F)F)N6)F)F)C
InChI
InChI=1S/C56H29F19N4O6/c1-55(2)82-50-22(81-54-53(52(50)83-55)84-56(3,4)85-54)13-80-51-48(74)37(63)30(38(64)49(51)75)26-20-11-9-18(78-20)24(28-33(59)41(67)46(72)42(68)34(28)60)16-7-5-14(76-16)23(27-31(57)39(65)45(71)40(66)32(27)58)15-6-8-17(77-15)25(19-10-12-21(26)79-19)29-35(61)43(69)47(73)44(70)36(29)62/h5-12,22,50,52-54,76,79H,13H2,1-4H3/t22-,50+,52+,53-,54-/m1/s1
InChIKey
JJRDMXOKYQNCBX-BLPLZUPLSA-N
Compound name
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[2,3,5,6-tetrafluoro-4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1214.1783 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1215.1856 283.0
[M+Na]+ 1237.1675 298.1
[M-H]- 1213.1710 289.7
[M+NH4]+ 1232.2121 290.6
[M+K]+ 1253.1415 291.7
[M+H-H2O]+ 1197.1756 278.0
[M+HCOO]- 1259.1765 291.0
[M+CH3COO]- 1273.1922 292.8
[M+Na-2H]- 1235.1530 288.9
[M]+ 1214.1778 313.5
[M]- 1214.1788 313.5
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.