CID 441867

Neriifolin

Structural Information

Molecular Formula
C30H46O8
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]5C6=CC(=O)OC6)O)C)C)O)OC)O
InChI
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
InChIKey
VPUNMTHWNSJUOG-BAOINKAISA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

628
Patents

534.3193 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 225.9
[M+Na]+ 557.30852 227.9
[M-H]- 533.31202 232.6
[M+NH4]+ 552.35312 238.6
[M+K]+ 573.28246 225.7
[M+H-H2O]+ 517.31656 220.8
[M+HCOO]- 579.31750 223.5
[M+CH3COO]- 593.33315 230.1
[M+Na-2H]- 555.29397 219.6
[M]+ 534.31875 220.7
[M]- 534.31985 220.7
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