CID 131769963

3-[(3s,5r,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

Structural Information

Molecular Formula
C29H44O8
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O
InChI
InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-6-8-27(2)17(11-18)4-5-20-21(27)12-23(31)28(3)19(7-9-29(20,28)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20?,21?,22+,23-,25+,26-,27+,28+,29+/m1/s1
InChIKey
JFSXBMIFXZFKHD-MXSQURSSSA-N
Compound name
3-[(3S,5R,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.3036 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31088 222.7
[M+Na]+ 543.29282 224.8
[M-H]- 519.29632 228.3
[M+NH4]+ 538.33742 235.4
[M+K]+ 559.26676 222.1
[M+H-H2O]+ 503.30086 218.2
[M+HCOO]- 565.30180 219.2
[M+CH3COO]- 579.31745 226.8
[M+Na-2H]- 541.27827 216.6
[M]+ 520.30305 215.8
[M]- 520.30415 215.8
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.