CID 3032514

Dtxsid30987198

Structural Information

Molecular Formula
C23H34O7
SMILES
C[C@]12C[C@H]([C@H]3[C@H](C1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O)O
InChI
InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23?/m0/s1
InChIKey
MLPFCOJXAGAUJR-AWGOJDDQSA-N
Compound name
3-[(3S,5S,8R,9S,10R,11R,13R,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.23044 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.237716 200.1
[M+Na]+ 445.219658 205.2
[M-H]- 421.223164 202.0
[M+NH4]+ 440.264263 219.6
[M+K]+ 461.193598 200.3
[M+H-H2O]+ 405.227700 196.9
[M+HCOO]- 467.228641 201.3
[M+CH3COO]- 481.244291 206.3
[M+Na-2H]- 443.205106 199.7
[M]+ 422.22989142 193.8
[M]- 422.23098858 193.8
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.