CID 13829647

Dacryhainansterone

Structural Information

Molecular Formula
C27H42O6
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI
InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-23,29-33H,6-7,9-11,13-14H2,1-5H3/t18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey
HHSAPBUKXSETPT-ZTUUSGHWSA-N
Compound name
(2S,3R,5R,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

56
Patents

462.29813 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.30541 214.7
[M+Na]+ 485.28735 217.8
[M-H]- 461.29085 212.0
[M+NH4]+ 480.33195 230.6
[M+K]+ 501.26129 213.2
[M+H-H2O]+ 445.29539 212.2
[M+HCOO]- 507.29633 213.6
[M+CH3COO]- 521.31198 229.8
[M+Na-2H]- 483.27280 212.8
[M]+ 462.29758 210.7
[M]- 462.29868 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe