CID 11092126

Withaperuvin c

Structural Information

Molecular Formula
C28H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H](C5=CC=CC(=O)[C@]45C)O)C)O)O)O)C
InChI
InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20+,22+,24-,25+,26-,27+,28-/m0/s1
InChIKey
IBJZGHYOMSKIJB-TWLFGGHSSA-N
Compound name
(2R)-2-[(1S)-1-hydroxy-1-[(6R,8R,9S,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

486.26175 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 214.9
[M+Na]+ 509.25097 221.2
[M-H]- 485.25447 218.1
[M+NH4]+ 504.29557 231.1
[M+K]+ 525.22491 217.7
[M+H-H2O]+ 469.25901 210.1
[M+HCOO]- 531.25995 214.9
[M+CH3COO]- 545.27560 234.9
[M+Na-2H]- 507.23642 216.6
[M]+ 486.26120 212.1
[M]- 486.26230 212.1
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