CID 135524776

[(3ar,5r,5as,8as,8br)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydro-3ah-di[1,3]dioxolo[[?],[?]]pyran-5-yl]methyl 4-[(1z,4z,9z,15z)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]benzoate

Structural Information

Molecular Formula
C57H48N4O7
SMILES
CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)COC(=O)C4=CC=C(C=C4)C5=C6C=CC(=N6)C(=C7C=CC(=C(C8=NC(=C(C9=CC=C5N9)C1=CC=CC=C1)C=C8)C1=CC=CC=C1)N7)C1=CC=CC=C1)C
InChI
InChI=1S/C57H48N4O7/c1-56(2)65-51-46(64-55-53(52(51)66-56)67-57(3,4)68-55)32-63-54(62)37-22-20-36(21-23-37)50-44-30-28-42(60-44)48(34-16-10-6-11-17-34)40-26-24-38(58-40)47(33-14-8-5-9-15-33)39-25-27-41(59-39)49(35-18-12-7-13-19-35)43-29-31-45(50)61-43/h5-31,46,51-53,55,58,61H,32H2,1-4H3/t46-,51+,52+,53-,55-/m1/s1
InChIKey
ZJIOKPGYLZVJDG-BOTVCJCSSA-N
Compound name
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.3523 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.35958 242.0
[M+Na]+ 923.34152 254.6
[M-H]- 899.34502 247.0
[M+NH4]+ 918.38612 248.6
[M+K]+ 939.31546 255.0
[M+H-H2O]+ 883.34956 230.1
[M+HCOO]- 945.35050 249.8
[M+CH3COO]- 959.36615 252.7
[M+Na-2H]- 921.32697 241.0
[M]+ 900.35175 272.6
[M]- 900.35285 272.6
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.