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 216.7
[M+Na]+ 518.30882 219.6
[M+NH4]+ 513.35342 225.8
[M+K]+ 534.28276 213.2
[M-H]- 494.31232 218.6
[M+Na-2H]- 516.29427 214.5
[M]+ 495.31905 217.5
[M]- 495.32015 217.5
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