CID 137656566

Chembl4106213

Structural Information

Molecular Formula
C30H42O10
SMILES
CC(CC(=O)CC(C)(C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC(C(=O)C4(C)CO)O)C)O)C)C
InChI
InChI=1S/C30H42O10/c1-14(7-15(32)10-29(5,40)25(38)39)16-8-21(36)30(6)23-17(33)9-20-26(2,22(23)18(34)12-28(16,30)4)11-19(35)24(37)27(20,3)13-31/h14,16-17,19-20,31,33,35,40H,7-13H2,1-6H3,(H,38,39)/t14?,16-,17+,19?,20-,26+,27?,28-,29?,30+/m1/s1
InChIKey
SKGSIAKZQNLEHL-HTAUGYGNSA-N
Compound name
6-[(5R,7S,10S,13R,14R,17R)-2,7-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.2778 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28508 222.7
[M+Na]+ 585.26702 226.6
[M-H]- 561.27052 219.7
[M+NH4]+ 580.31162 236.2
[M+K]+ 601.24096 225.0
[M+H-H2O]+ 545.27506 223.4
[M+HCOO]- 607.27600 219.2
[M+CH3COO]- 621.29165 250.9
[M+Na-2H]- 583.25247 221.8
[M]+ 562.27725 223.4
[M]- 562.27835 223.4
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.