CID 44230555

Schembl26642850

Structural Information

Molecular Formula
C27H42O6
SMILES
C[C@]12CC=C3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@H]1CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O
InChI
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h8,12,16,18,20-23,29-33H,6-7,9-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
InChIKey
YUPSEIZCDCTBSM-UMJPLXRBSA-N
Compound name
(2S,3R,5R,10S,13S,14R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-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

462.29813 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 215.3
[M+Na]+ 485.28735 217.6
[M-H]- 461.29085 212.5
[M+NH4]+ 480.33195 229.2
[M+K]+ 501.26129 213.1
[M+H-H2O]+ 445.29539 212.7
[M+HCOO]- 507.29633 213.6
[M+CH3COO]- 521.31198 229.7
[M+Na-2H]- 483.27280 214.8
[M]+ 462.29758 210.8
[M]- 462.29868 210.8
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