CID 170325800

Schembl26642587

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@H](/C=C(\C)/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C)C
InChI
InChI=1S/C30H50O5/c1-17(2)12-18(3)13-19(4)23-8-9-24-22-14-26(33)30(34)15-21(32)10-11-29(30,7)27(22)25(35-20(5)31)16-28(23,24)6/h13,17,19,21-27,32-34H,8-12,14-16H2,1-7H3/b18-13+/t19-,21+,22+,23-,24+,25-,26-,27-,28-,29-,30+/m1/s1
InChIKey
WNAIKNQVRGIECG-NYTWTBIKSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R)-4,6-dimethylhept-3-en-2-yl]-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

490.3658 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 223.8
[M+Na]+ 513.35502 224.2
[M-H]- 489.35852 222.0
[M+NH4]+ 508.39962 239.6
[M+K]+ 529.32896 219.6
[M+H-H2O]+ 473.36306 220.4
[M+HCOO]- 535.36400 221.2
[M+CH3COO]- 549.37965 240.3
[M+Na-2H]- 511.34047 215.1
[M]+ 490.36525 217.7
[M]- 490.36635 217.7
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