CID 135524772

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

Structural Information

Molecular Formula
C62H48F4N4O7
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)OC5=CC=C(C=C5)C6=C7C=CC(=N7)C(=C8C=CC(=C(C9=NC(=C(C1=CC=C6N1)C1=CC=CC=C1)C=C9)C1=CC=CC=C1)N8)C1=CC=CC=C1)F)F)C
InChI
InChI=1S/C62H48F4N4O7/c1-61(2)74-55-46(73-60-59(58(55)75-61)76-62(3,4)77-60)32-71-56-51(63)53(65)57(54(66)52(56)64)72-37-22-20-36(21-23-37)50-44-30-28-42(69-44)48(34-16-10-6-11-17-34)40-26-24-38(67-40)47(33-14-8-5-9-15-33)39-25-27-41(68-39)49(35-18-12-7-13-19-35)43-29-31-45(50)70-43/h5-31,46,55,58-60,67,70H,32H2,1-4H3/t46-,55+,58+,59-,60-/m1/s1
InChIKey
PRXFUKSHXDNOAF-ZANWNRDFSA-N
Compound name
5,10,15-triphenyl-20-[4-[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]phenoxy]phenyl]-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1036.346 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.3533 253.0
[M+Na]+ 1059.3352 267.8
[M-H]- 1035.3387 259.1
[M+NH4]+ 1054.3798 260.6
[M+K]+ 1075.3092 265.6
[M+H-H2O]+ 1019.3433 242.4
[M+HCOO]- 1081.3442 261.6
[M+CH3COO]- 1095.3599 264.1
[M+Na-2H]- 1057.3207 255.0
[M]+ 1036.3455 286.6
[M]- 1036.3465 286.6
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.