CID 15839579

Schembl991702

Structural Information

Molecular Formula
C28H44O8
SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC(=C)C(C)(C)O)O)O)O)O
InChI
InChI=1S/C28H44O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,15,18-23,30-36H,1,7-10,12-13H2,2-6H3/t15-,18+,19-,20+,21-,22+,23+,25-,26+,27+,28+/m0/s1
InChIKey
NDWGRONXKHTPNQ-VCSIHVNPSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

508.30362 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31090 221.8
[M+Na]+ 531.29284 223.3
[M-H]- 507.29634 216.0
[M+NH4]+ 526.33744 234.3
[M+K]+ 547.26678 220.2
[M+H-H2O]+ 491.30088 221.9
[M+HCOO]- 553.30182 214.7
[M+CH3COO]- 567.31747 235.9
[M+Na-2H]- 529.27829 221.1
[M]+ 508.30307 216.1
[M]- 508.30417 216.1
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