CID 9574977

Chembl140917

Structural Information

Molecular Formula
C44H68N2O8
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC/C(=N\OC(=O)CC(C)(C)CC(=O)O)/C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)/C=N/OC(=O)CC(C)(C)CC(=O)O
InChI
InChI=1S/C44H68N2O8/c1-27(2)28-14-19-44(26-45-53-35(51)24-38(3,4)22-33(47)48)21-20-42(10)29(37(28)44)12-13-31-41(9)17-16-32(40(7,8)30(41)15-18-43(31,42)11)46-54-36(52)25-39(5,6)23-34(49)50/h26,28-31,37H,1,12-25H2,2-11H3,(H,47,48)(H,49,50)/b45-26+,46-32+/t28-,29+,30-,31+,37+,41-,42+,43+,44+/m0/s1
InChIKey
AOCSSZFQVHGXDP-DJVBSJAJSA-N
Compound name
5-[(E)-[(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-(4-carboxy-3,3-dimethylbutanoyl)oxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methylideneamino]oxy-3,3-dimethyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.49756 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.50484 263.0
[M+Na]+ 775.48678 259.1
[M-H]- 751.49028 261.3
[M+NH4]+ 770.53138 272.6
[M+K]+ 791.46072 259.0
[M+H-H2O]+ 735.49482 260.8
[M+HCOO]- 797.49576 255.8
[M+CH3COO]- 811.51141 295.6
[M+Na-2H]- 773.47223 262.2
[M]+ 752.49701 262.3
[M]- 752.49811 262.3
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.