CID 171990250

Tolyporphin l

Structural Information

Molecular Formula
C38H44N4O10
SMILES
C[C@@H]1[C@@H](C[C@H]([C@@H](O1)[C@]2(C3=NC(=CC4=C(C=C(N4)C=C5[C@](C(=O)C(=N5)C=C6C=C(C(=C3)N6)C)(C)[C@H]7[C@@H]([C@@H]([C@H]([C@H](O7)C)O)O)O)C)C2=O)C)OC(=O)C)O
InChI
InChI=1S/C38H44N4O10/c1-15-9-21-11-28-38(7,36-32(47)31(46)30(45)18(4)51-36)33(48)24(41-28)10-20-8-16(2)23(39-20)13-29-37(6,34(49)25(42-29)12-22(15)40-21)35-27(52-19(5)43)14-26(44)17(3)50-35/h8-13,17-18,26-27,30-32,35-36,39-40,44-47H,14H2,1-7H3/t17-,18-,26-,27-,30+,31-,32-,35-,36-,37+,38+/m1/s1
InChIKey
BPJOZPMFKYVRLH-IBDQPPKQSA-N
Compound name
[(2S,3R,5R,6R)-5-hydroxy-6-methyl-2-[(2R,12R)-2,7,12,18-tetramethyl-3,13-dioxo-12-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-22,24-dihydroporphyrin-2-yl]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.3057 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.31298 251.8
[M+Na]+ 739.29492 260.7
[M-H]- 715.29842 249.1
[M+NH4]+ 734.33952 254.0
[M+K]+ 755.26886 254.4
[M+H-H2O]+ 699.30296 234.9
[M+HCOO]- 761.30390 255.3
[M+CH3COO]- 775.31955 258.6
[M+Na-2H]- 737.28037 247.3
[M]+ 716.30515 265.1
[M]- 716.30625 265.1
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.