CID 21775645

Tolyporphin a

Structural Information

Molecular Formula
C40H46N4O10
SMILES
C[C@@H]1[C@@H](C[C@H](C(O1)[C@]2(C3=CC4=CC(=C(N4)C=C5C(=O)[C@@](C(=N5)C=C6C(=CC(=CC(=N3)C2=O)N6)C)(C)C7[C@@H](C[C@H]([C@H](O7)C)O)OC(=O)C)C)C)OC(=O)C)O
InChI
InChI=1S/C40H46N4O10/c1-17-10-24-12-33-39(7,37-31(53-21(5)45)15-29(47)19(3)51-37)35(49)27(43-33)11-23-9-18(2)26(41-23)14-34-40(8,36(50)28(44-34)13-25(17)42-24)38-32(54-22(6)46)16-30(48)20(4)52-38/h9-14,19-20,29-32,37-38,41-42,47-48H,15-16H2,1-8H3/t19-,20-,29-,30-,31-,32-,37?,38?,39+,40+/m1/s1
InChIKey
RQOFTLFCRJDAJR-OKVZEMHRSA-N
Compound name
[(3R,5R,6R)-2-[(2R,12R)-12-[(3R,5R,6R)-3-acetyloxy-5-hydroxy-6-methyloxan-2-yl]-2,8,12,17-tetramethyl-3,13-dioxo-22,24-dihydroporphyrin-2-yl]-5-hydroxy-6-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

0
Patents

742.3214 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.32868 253.4
[M+Na]+ 765.31062 262.1
[M-H]- 741.31412 251.8
[M+NH4]+ 760.35522 255.8
[M+K]+ 781.28456 254.5
[M+H-H2O]+ 725.31866 236.0
[M+HCOO]- 787.31960 257.0
[M+CH3COO]- 801.33525 260.3
[M+Na-2H]- 763.29607 249.6
[M]+ 742.32085 268.7
[M]- 742.32195 268.7
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.