CID 171116432

Chembl5283498

Structural Information

Molecular Formula
C27H42O9
SMILES
C[C@]12CC[C@]3(C(=C1[C@H](C[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)O
InChI
InChI=1S/C27H42O9/c1-23(2,34)7-6-18(31)26(5,35)17-11-15(29)19-20-22(33)21(32)13-10-14(28)16(30)12-25(13,4)27(20,36)9-8-24(17,19)3/h14-18,28-32,34-36H,6-12H2,1-5H3/t14-,15+,16+,17+,18-,24-,25+,26-,27-/m1/s1
InChIKey
INTWDRYUEZFZCT-XVWZTPFFSA-N
Compound name
(2S,3R,9S,10S,13R,15S,17S)-2,3,6,9,15-pentahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.2829 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.29018 221.8
[M+Na]+ 533.27212 224.7
[M-H]- 509.27562 215.6
[M+NH4]+ 528.31672 233.9
[M+K]+ 549.24606 222.1
[M+H-H2O]+ 493.28016 221.8
[M+HCOO]- 555.28110 215.8
[M+CH3COO]- 569.29675 234.6
[M+Na-2H]- 531.25757 223.1
[M]+ 510.28235 218.8
[M]- 510.28345 218.8
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

No patent data available for this compound.