CID 9547708

82583-52-6

Structural Information

Molecular Formula
C29H48O7
SMILES
C[C@H](CCCC(CCC(=O)O)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1
InChIKey
CQHKNYMWDYUNDN-WDNAKNDTSA-N
Compound name
2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.34 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.34728 225.3
[M+Na]+ 531.32922 223.4
[M-H]- 507.33272 220.6
[M+NH4]+ 526.37382 236.5
[M+K]+ 547.30316 219.4
[M+H-H2O]+ 491.33726 222.2
[M+HCOO]- 553.33820 220.4
[M+CH3COO]- 567.35385 239.9
[M+Na-2H]- 529.31467 216.1
[M]+ 508.33945 218.3
[M]- 508.34055 218.3
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.