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]+ 563.285076 222.7
[M+Na]+ 585.267018 226.6
[M-H]- 561.270524 219.7
[M+NH4]+ 580.311623 236.2
[M+K]+ 601.240958 225.0
[M+H-H2O]+ 545.275060 223.4
[M+HCOO]- 607.276001 219.2
[M+CH3COO]- 621.291651 250.9
[M+Na-2H]- 583.252466 221.8
[M]+ 562.27725142 223.4
[M]- 562.27834858 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.