CID 137656559

Chembl4106206

Structural Information

Molecular Formula
C30H42O8
SMILES
CC(CC(=O)CC(CO)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C30H42O8/c1-15(9-17(32)10-16(14-31)26(37)38)18-11-23(36)30(6)25-19(33)12-21-27(2,3)22(35)7-8-28(21,4)24(25)20(34)13-29(18,30)5/h15-16,18-19,21,31,33H,7-14H2,1-6H3,(H,37,38)/t15?,16?,18-,19+,21+,28+,29-,30+/m1/s1
InChIKey
ZFTRNVQMRZXSKV-AJDPLLFCSA-N
Compound name
2-(hydroxymethyl)-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.28796 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.295236 218.2
[M+Na]+ 553.277178 222.3
[M-H]- 529.280684 217.6
[M+NH4]+ 548.321783 234.2
[M+K]+ 569.251118 219.3
[M+H-H2O]+ 513.285220 216.8
[M+HCOO]- 575.286161 218.0
[M+CH3COO]- 589.301811 248.6
[M+Na-2H]- 551.262626 213.7
[M]+ 530.28741142 218.2
[M]- 530.28850858 218.2
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

No patent data available for this compound.