CID 52931333

Lmst01010321

Structural Information

Molecular Formula
C27H48O5
SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O
InChI
InChI=1S/C27H48O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-24,28-32H,6-14H2,1-5H3/t16-,17+,18-,19?,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1
InChIKey
SOWQHVUKEGVMMG-YESSVQNESA-N
Compound name
(3S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.3502 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.35748 215.8
[M+Na]+ 475.33942 216.5
[M-H]- 451.34292 212.0
[M+NH4]+ 470.38402 232.0
[M+K]+ 491.31336 211.5
[M+H-H2O]+ 435.34746 213.0
[M+HCOO]- 497.34840 211.9
[M+CH3COO]- 511.36405 229.4
[M+Na-2H]- 473.32487 208.7
[M]+ 452.34965 207.7
[M]- 452.35075 207.7
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

No patent data available for this compound.