CID 86576334

[pentahydroxy-(hydroxymethyl)-pentamethyl-oxo-phenyl-[?]yl] 3-methylbutanoate

Structural Information

Molecular Formula
C45H62O13
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C/[C@H]([C@H]7CC[C@@H]([C@@H]7C)C[C@@]5(C)O)OC(=O)CC(C)C)O)O)CO)O)O)OC(O4)(C)C8=CC=CC=C8)C
InChI
InChI=1S/C45H62O13/c1-23(2)19-33(48)54-30-15-11-12-16-32(47)55-36-24(3)20-31-43(36,52)39(50)42(22-46)38(57-42)34-35(49)45(53,40(6,51)21-27-17-18-29(30)25(27)4)37-26(5)44(31,34)58-41(7,56-37)28-13-9-8-10-14-28/h8-16,23-27,29-31,34-39,46,49-53H,17-22H2,1-7H3/b15-11+,16-12+/t24-,25-,26+,27+,29-,30+,31+,34+,35+,36-,37-,38-,39+,40+,41?,42-,43+,44-,45+/m0/s1
InChIKey
KMBMVLBROUDDKB-VTLGBGAMSA-N
Compound name
[(1R,2S,4R,5S,6S,7R,9S,10S,13E,15E,17R,18S,21R,23R,24R,25S,29R,30R,31R,32S)-5,6,23,24,30-pentahydroxy-4-(hydroxymethyl)-9,23,27,31,32-pentamethyl-12-oxo-27-phenyl-3,11,26,28-tetraoxaheptacyclo[22.5.1.118,21.125,29.02,4.06,10.07,29]dotriaconta-13,15-dien-17-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.41907 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.42635 263.7
[M+Na]+ 833.40829 263.9
[M-H]- 809.41179 260.4
[M+NH4]+ 828.45289 262.3
[M+K]+ 849.38223 247.4
[M+H-H2O]+ 793.41633 246.3
[M+HCOO]- 855.41727 263.7
[M+CH3COO]- 869.43292 266.7
[M+Na-2H]- 831.39374 274.9
[M]+ 810.41852 268.8
[M]- 810.41962 268.8
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.