CID 455562

Chembl27456

Structural Information

Molecular Formula
C30H46O8
SMILES
C[C@]12CC(=O)[C@@]3([C@H]([C@@]1(C(=O)[C@H](C2[C@](C)(C(=O)CCC(C)(C)O)O)O)C)CC=C4[C@H]3C[C@@H]([C@H](C4(C)C)O)O)C
InChI
InChI=1S/C30H46O8/c1-25(2,37)12-11-19(32)30(8,38)22-21(34)24(36)29(7)18-10-9-15-16(13-17(31)23(35)26(15,3)4)28(18,6)20(33)14-27(22,29)5/h9,16-18,21-23,31,34-35,37-38H,10-14H2,1-8H3/t16-,17+,18-,21+,22?,23-,27-,28+,29-,30+/m1/s1
InChIKey
JXOVARVKBWXWKT-OVYJLHBXSA-N
Compound name
(2S,3S,8R,9S,10R,13R,14S,16S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3193 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 222.9
[M+Na]+ 557.30852 227.8
[M-H]- 533.31202 220.3
[M+NH4]+ 552.35312 238.3
[M+K]+ 573.28246 224.8
[M+H-H2O]+ 517.31656 223.3
[M+HCOO]- 579.31750 219.2
[M+CH3COO]- 593.33315 245.8
[M+Na-2H]- 555.29397 224.4
[M]+ 534.31875 222.6
[M]- 534.31985 222.6
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.