CID 393059

Picfeltarraenin ia

Structural Information

Molecular Formula
C41H62O13
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H](C6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)O)O)O)O)O
InChI
InChI=1S/C41H62O13/c1-18(2)24-14-26(44)41(9,54-24)34-22(42)15-38(6)25-12-10-20-21(40(25,8)27(45)16-39(34,38)7)11-13-28(37(20,4)5)52-36-33(30(47)23(43)17-50-36)53-35-32(49)31(48)29(46)19(3)51-35/h10,14,18-19,21-23,25,28-36,42-43,46-49H,11-13,15-17H2,1-9H3/t19?,21-,22-,23?,25+,28-,29?,30?,31?,32?,33?,34?,35?,36?,38+,39-,40+,41+/m1/s1
InChIKey
WPXIIGGPWPYUSJ-YNOTVBMGSA-N
Compound name
(2R)-2-[(3R,8S,9R,10R,13R,14S,16R)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

762.41907 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.42635 267.0
[M+Na]+ 785.40829 270.8
[M-H]- 761.41179 266.1
[M+NH4]+ 780.45289 268.8
[M+K]+ 801.38223 267.5
[M+H-H2O]+ 745.41633 259.6
[M+HCOO]- 807.41727 270.1
[M+CH3COO]- 821.43292 273.3
[M+Na-2H]- 783.39374 286.7
[M]+ 762.41852 272.8
[M]- 762.41962 272.8
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.