CID 11028032

[(1s,3s,5r,6r,8s,9s,10s,11s,12s,13r,14s,17r)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate

Structural Information

Molecular Formula
C32H54O7
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3([C@H](C[C@@H](C4)O)O)C)O)O)O)OC(=O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C32H54O7/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25(36)32(38)13-19(34)11-24(35)31(32,8)26(20)27(37)28(30(21,22)7)39-18(5)33/h15-17,19-28,34-38H,9-14H2,1-8H3/t16-,17+,19-,20-,21+,22-,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-/m0/s1
InChIKey
YVIIYLNDSBRNFS-ZXYBZZKYSA-N
Compound name
[(1S,3S,5R,6R,8S,9S,10S,11S,12S,13R,14S,17R)-1,3,5,6,11-pentahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.38696 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.39424 222.9
[M+Na]+ 573.37618 225.8
[M-H]- 549.37968 222.7
[M+NH4]+ 568.42078 232.7
[M+K]+ 589.35012 223.6
[M+H-H2O]+ 533.38422 224.3
[M+HCOO]- 595.38516 215.6
[M+CH3COO]- 609.40081 250.8
[M+Na-2H]- 571.36163 215.5
[M]+ 550.38641 223.0
[M]- 550.38751 223.0
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

No patent data available for this compound.