CID 179695

92594-02-0

Structural Information

Molecular Formula
C28H37ClO7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC=C3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)Cl)C)O)O)C
InChI
InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3/t16-,18-,19-,21-,22+,24-,25-,26-,27-,28-/m0/s1
InChIKey
BSLUVQZIEQFEOT-DWHGKTCXSA-N
Compound name
(2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,13S,17S)-6-chloro-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

520.2228 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.23008 218.5
[M+Na]+ 543.21202 226.4
[M-H]- 519.21552 222.2
[M+NH4]+ 538.25662 234.7
[M+K]+ 559.18596 221.9
[M+H-H2O]+ 503.22006 215.2
[M+HCOO]- 565.22100 214.5
[M+CH3COO]- 579.23665 239.6
[M+Na-2H]- 541.19747 219.7
[M]+ 520.22225 218.5
[M]- 520.22335 218.5
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.