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

2
Patents

446.30322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 212.5
[M+Na]+ 469.29244 214.9
[M-H]- 445.29594 211.0
[M+NH4]+ 464.33704 227.8
[M+K]+ 485.26638 209.9
[M+H-H2O]+ 429.30048 209.0
[M+HCOO]- 491.30142 212.8
[M+CH3COO]- 505.31707 229.7
[M+Na-2H]- 467.27789 208.9
[M]+ 446.30267 207.9
[M]- 446.30377 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