CID 204133

15676-25-2

Structural Information

Molecular Formula
C29H48O5
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC=O)C)O)OC=O)C
InChI
InChI=1S/C29H48O5/c1-19(2)7-6-8-20(3)23-9-10-24-22-15-26(34-18-31)29(32)16-21(33-17-30)11-14-28(29,5)25(22)12-13-27(23,24)4/h17-26,32H,6-16H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey
ORKRIQNIYZTVFP-OYYJYTPZSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-formyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

476.3502 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35748 220.8
[M+Na]+ 499.33942 221.8
[M-H]- 475.34292 221.5
[M+NH4]+ 494.38402 238.1
[M+K]+ 515.31336 217.2
[M+H-H2O]+ 459.34746 214.9
[M+HCOO]- 521.34840 223.6
[M+CH3COO]- 535.36405 239.5
[M+Na-2H]- 497.32487 215.5
[M]+ 476.34965 218.5
[M]- 476.35075 218.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe