CID 163114077

Antifungal agent

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(29)23-13-18(28)11-12-26(23,4)22(19)15-25(30)27(20,21)5/h16-24,28-29H,6-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,26-,27-/m1/s1
InChIKey
UPEHPQZJYSSSEI-ZNCGKQPFSA-N
Compound name
(3R,5R,6S,8R,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

418.3447 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 209.5
[M+Na]+ 441.33392 210.9
[M-H]- 417.33742 209.6
[M+NH4]+ 436.37852 227.2
[M+K]+ 457.30786 204.9
[M+H-H2O]+ 401.34196 204.3
[M+HCOO]- 463.34290 211.1
[M+CH3COO]- 477.35855 229.7
[M+Na-2H]- 439.31937 202.0
[M]+ 418.34415 202.4
[M]- 418.34525 202.4
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.