CID 489514

Chembl430876

Structural Information

Molecular Formula
C48H75NO7
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CNC(=O)CC6(CCCC6)CC(=O)O)C)C)(C)C)OC(=O)CC7(CCCC7)CC(=O)O
InChI
InChI=1S/C48H75NO7/c1-41(2)22-24-48(31-49-37(50)27-46(28-38(51)52)16-8-9-17-46)25-23-44(6)32(33(48)26-41)12-13-35-43(5)20-15-36(42(3,4)34(43)14-21-45(35,44)7)56-40(55)30-47(29-39(53)54)18-10-11-19-47/h12,33-36H,8-11,13-31H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t33-,34-,35+,36-,43-,44+,45+,48+/m0/s1
InChIKey
KIHSXTXNUUEROV-BWECRGHMSA-N
Compound name
2-[1-[2-[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.5544 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.56168 275.0
[M+Na]+ 800.54362 272.6
[M-H]- 776.54712 276.6
[M+NH4]+ 795.58822 288.7
[M+K]+ 816.51756 268.3
[M+H-H2O]+ 760.55166 266.7
[M+HCOO]- 822.55260 264.4
[M+CH3COO]- 836.56825 287.0
[M+Na-2H]- 798.52907 266.5
[M]+ 777.55385 267.6
[M]- 777.55495 267.6
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.