CID 11214

Psi-caudoside

Structural Information

Molecular Formula
C30H44O9
SMILES
CC1[C@H](C(C[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
InChI
InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19-,20?,21?,23-,24?,25-,27-,28+,29+,30+/m1/s1
InChIKey
NHHVCMQEIZXJDB-RSKCUQLVSA-N
Compound name
3-[(3S,5R,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2985 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 226.3
[M+Na]+ 571.28772 229.0
[M-H]- 547.29122 233.2
[M+NH4]+ 566.33232 238.5
[M+K]+ 587.26166 227.3
[M+H-H2O]+ 531.29576 221.8
[M+HCOO]- 593.29670 224.1
[M+CH3COO]- 607.31235 248.3
[M+Na-2H]- 569.27317 220.4
[M]+ 548.29795 222.5
[M]- 548.29905 222.5
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.