CID 21633059

Caudatin

Structural Information

Molecular Formula
C28H42O7
SMILES
CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@@](CC4)(C(=O)C)O)C)O)O)O)C)/C
InChI
InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
InChIKey
VWLXIXALPNYWFH-UXGQNDOZSA-N
Compound name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

80
Patents

490.29306 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.30034 217.0
[M+Na]+ 513.28228 220.7
[M-H]- 489.28578 215.2
[M+NH4]+ 508.32688 235.7
[M+K]+ 529.25622 217.1
[M+H-H2O]+ 473.29032 215.2
[M+HCOO]- 535.29126 215.8
[M+CH3COO]- 549.30691 234.3
[M+Na-2H]- 511.26773 214.6
[M]+ 490.29251 214.0
[M]- 490.29361 214.0
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