CID 36397

Akos032948732

Structural Information

Molecular Formula
C36H56O13
SMILES
CC1[C@H](C(C([C@@H](O1)O)OCC2[C@H](C(C([C@H](O2)O[C@H]3CC[C@]4([C@@H](C3)CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C)O)OC)O)O)O
InChI
InChI=1S/C36H56O13/c1-17-26(38)28(40)31(32(42)47-17)46-16-24-27(39)30(44-4)29(41)33(49-24)48-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(37)45-15-18/h13,17,19-24,26-33,38-43H,5-12,14-16H2,1-4H3/t17?,19-,20+,21-,22?,23?,24?,26-,27-,28?,29?,30?,31?,32-,33+,34+,35-,36+/m1/s1
InChIKey
RHERCAMWDSQFOH-QBAHGVQYSA-N
Compound name
3-[(3S,5R,10S,13R,14S,17R)-3-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-[[(2R,5S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxymethyl]oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3721 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.379376 261.6
[M+Na]+ 719.361318 263.1
[M-H]- 695.364824 257.1
[M+NH4]+ 714.405923 261.9
[M+K]+ 735.335258 265.8
[M+H-H2O]+ 679.369360 253.1
[M+HCOO]- 741.370301 263.2
[M+CH3COO]- 755.385951 266.7
[M+Na-2H]- 717.346766 277.9
[M]+ 696.37155142 261.6
[M]- 696.37264858 261.6
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.