CID 163114570

Schembl26642683

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C
InChI
InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-13-23(30)27(31)14-18(28)11-12-26(27,5)24(19)22(29)15-25(20,21)4/h7,17-24,28-31H,6,8-15H2,1-5H3/t17-,18+,19+,20-,21+,22+,23-,24-,25-,26-,27+/m1/s1
InChIKey
VRUIMLWPEVMXGZ-GJTDYMMHSA-N
Compound name
(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

434.3396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 212.2
[M+Na]+ 457.32882 214.2
[M-H]- 433.33232 209.9
[M+NH4]+ 452.37342 230.0
[M+K]+ 473.30276 207.6
[M+H-H2O]+ 417.33686 208.5
[M+HCOO]- 479.33780 211.0
[M+CH3COO]- 493.35345 226.8
[M+Na-2H]- 455.31427 206.0
[M]+ 434.33905 204.0
[M]- 434.34015 204.0
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