CID 101281312

Chembl3633593

Structural Information

Molecular Formula
C27H40O7
SMILES
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
InChI
InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1
InChIKey
XAKKXZNYERXAIY-HTYOSDJUSA-N
Compound name
(2S,3R,10R,13R,17S)-2,3,6-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

476.2774 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.28468 216.7
[M+Na]+ 499.26662 220.0
[M-H]- 475.27012 213.4
[M+NH4]+ 494.31122 229.6
[M+K]+ 515.24056 216.0
[M+H-H2O]+ 459.27466 214.7
[M+HCOO]- 521.27560 215.1
[M+CH3COO]- 535.29125 231.3
[M+Na-2H]- 497.25207 216.9
[M]+ 476.27685 214.0
[M]- 476.27795 214.0
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

patents stripe