CID 3081161

Lnd 796

Structural Information

Molecular Formula
C27H45NO7
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C(=O)OC)N)C)C)O)O)O
InChI
InChI=1S/C27H45NO7/c1-14-20(29)21(30)22(31)24(34-14)35-16-7-10-25(2)15(13-16)5-6-18-17(25)8-11-26(3)19(23(32)33-4)9-12-27(18,26)28/h14-22,24,29-31H,5-13,28H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24-,25-,26+,27-/m0/s1
InChIKey
HKWLCBGLVAWZRK-CBYCSKBWSA-N
Compound name
methyl (3S,5R,8R,9S,10S,13R,14S,17S)-14-amino-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

495.3196 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.32688 218.5
[M+Na]+ 518.30882 219.8
[M-H]- 494.31232 220.5
[M+NH4]+ 513.35342 232.1
[M+K]+ 534.28276 217.5
[M+H-H2O]+ 478.31686 213.2
[M+HCOO]- 540.31780 216.5
[M+CH3COO]- 554.33345 241.1
[M+Na-2H]- 516.29427 213.9
[M]+ 495.31905 210.8
[M]- 495.32015 210.8
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

No patent data available for this compound.