CID 170325586

Schembl26641761

Structural Information

Molecular Formula
C27H42O5
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O
InChI
InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h10,12,15,17,19,21-24,29-32H,6-9,11,13-14H2,1-5H3/t17-,19-,21+,22-,23-,24+,25-,26+,27+/m0/s1
InChIKey
JXCJJXRHDADRNR-DPLZVJLISA-N
Compound name
(2S,3R,5R,10S,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

446.30322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.310496 212.5
[M+Na]+ 469.292438 214.9
[M-H]- 445.295944 211.0
[M+NH4]+ 464.337043 227.8
[M+K]+ 485.266378 209.9
[M+H-H2O]+ 429.300480 209.0
[M+HCOO]- 491.301421 212.8
[M+CH3COO]- 505.317071 229.7
[M+Na-2H]- 467.277886 208.9
[M]+ 446.30267142 207.9
[M]- 446.30376858 207.9
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

patents stripe