CID 11693289

Chembl214175

Structural Information

Molecular Formula
C42H67NO7
SMILES
CC(C)C[C@@H](C(=O)O)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/C42H67NO7/c1-25(2)22-28(33(45)46)43-34(47)42-20-18-36(3,4)23-27(42)26-12-13-30-39(9)16-15-31(50-32(44)24-37(5,6)35(48)49)38(7,8)29(39)14-17-41(30,11)40(26,10)19-21-42/h23,25-26,28-31H,12-22,24H2,1-11H3,(H,43,47)(H,45,46)(H,48,49)/t26-,28+,29+,30-,31+,39+,40-,41-,42+/m1/s1
InChIKey
FCOJPAHNZUIZBA-DNRVVDGPSA-N
Compound name
4-[[(3S,4aR,6aS,6aR,6bR,8aS,14aR,14bR)-8a-[[(1S)-1-carboxy-3-methylbutyl]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

697.49176 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.49904 255.1
[M+Na]+ 720.48098 252.8
[M-H]- 696.48448 251.6
[M+NH4]+ 715.52558 266.3
[M+K]+ 736.45492 253.1
[M+H-H2O]+ 680.48902 250.6
[M+HCOO]- 742.48996 243.9
[M+CH3COO]- 756.50561 282.6
[M+Na-2H]- 718.46643 252.1
[M]+ 697.49121 251.7
[M]- 697.49231 251.7
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.