CID 72201059

Digipurpurin

Structural Information

Molecular Formula
C39H62O13
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C6C[C@@H]([C@@]7(C(CC[C@]7(C6CC=C5C4)O)C(=O)C)C)O)C)C)C)O)O
InChI
InChI=1S/C39H62O13/c1-18(40)24-10-12-39(46)25-8-7-22-13-23(9-11-37(22,5)26(25)14-30(44)38(24,39)6)50-31-16-28(42)35(20(3)48-31)52-33-17-29(43)36(21(4)49-33)51-32-15-27(41)34(45)19(2)47-32/h7,19-21,23-36,41-46H,8-17H2,1-6H3/t19-,20-,21-,23+,24?,25?,26?,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-/m1/s1
InChIKey
SFEHRMOYOAKJPO-TVHYSOCZSA-N
Compound name
1-[(3S,10R,12S,13S,14R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.41907 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.42635 270.6
[M+Na]+ 761.40829 271.9
[M-H]- 737.41179 265.7
[M+NH4]+ 756.45289 270.7
[M+K]+ 777.38223 269.9
[M+H-H2O]+ 721.41633 262.1
[M+HCOO]- 783.41727 272.0
[M+CH3COO]- 797.43292 275.3
[M+Na-2H]- 759.39374 291.8
[M]+ 738.41852 274.2
[M]- 738.41962 274.2
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.