CID 9547708

Thcmca

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

1
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

patents stripe