CID 15956899

Chembl215571

Structural Information

Molecular Formula
C42H69NO6
SMILES
CC(C)C[C@@H](CO)NC(=O)[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)C
InChI
InChI=1S/C42H69NO6/c1-26(2)22-27(25-44)43-34(46)42-20-18-36(3,4)23-29(42)28-12-13-31-39(9)16-15-32(49-33(45)24-37(5,6)35(47)48)38(7,8)30(39)14-17-41(31,11)40(28,10)19-21-42/h23,26-28,30-32,44H,12-22,24-25H2,1-11H3,(H,43,46)(H,47,48)/t27-,28+,30-,31+,32-,39-,40+,41+,42-/m0/s1
InChIKey
ZOPPRBKWSGCADB-HFKFAGSESA-N
Compound name
4-[[(3S,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-[[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.5125 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.51978 256.2
[M+Na]+ 706.50172 254.2
[M-H]- 682.50522 253.0
[M+NH4]+ 701.54632 268.2
[M+K]+ 722.47566 253.2
[M+H-H2O]+ 666.50976 250.6
[M+HCOO]- 728.51070 245.7
[M+CH3COO]- 742.52635 280.2
[M+Na-2H]- 704.48717 253.0
[M]+ 683.51195 252.4
[M]- 683.51305 252.4
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.