CID 126048

24-mcpa

Structural Information

Molecular Formula
C30H52O6
SMILES
C[C@@H]([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)O)C)O)OC(=O)C)C)[C@@H](CC(C)(C(C)C)O)O
InChI
InChI=1S/C30H52O6/c1-17(2)29(7,34)16-25(33)18(3)22-8-9-23-21-14-26(36-19(4)31)30(35)15-20(32)10-13-28(30,6)24(21)11-12-27(22,23)5/h17-18,20-26,32-35H,8-16H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26+,27+,28+,29?,30-/m0/s1
InChIKey
DSWIQYPNVUWDSX-HRVLZDRUSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3,5-dihydroxy-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.3764 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.38368 227.2
[M+Na]+ 531.36562 226.1
[M-H]- 507.36912 223.8
[M+NH4]+ 526.41022 241.3
[M+K]+ 547.33956 223.3
[M+H-H2O]+ 491.37366 225.1
[M+HCOO]- 553.37460 221.6
[M+CH3COO]- 567.39025 240.9
[M+Na-2H]- 529.35107 221.2
[M]+ 508.37585 221.3
[M]- 508.37695 221.3
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.