CID 9847846

Lucidenic acid o

Structural Information

Molecular Formula
C27H40O7
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@H](C[C@@H]4C(=C)CCC(=O)O)O)C)C)O)(C)CO)O
InChI
InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h15-16,18-20,28-29,31-32H,1,6-13H2,2-5H3,(H,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-,27+/m1/s1
InChIKey
GTYYBTOUBKQAKH-OEWBXQMQSA-N
Compound name
4-[(3S,4R,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.2774 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.28468 211.9
[M+Na]+ 499.26662 217.0
[M-H]- 475.27012 209.5
[M+NH4]+ 494.31122 229.3
[M+K]+ 515.24056 211.8
[M+H-H2O]+ 459.27466 210.1
[M+HCOO]- 521.27560 211.2
[M+CH3COO]- 535.29125 233.5
[M+Na-2H]- 497.25207 208.9
[M]+ 476.27685 208.6
[M]- 476.27795 208.6
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

No patent data available for this compound.