CID 473117

Chembl346410

Structural Information

Molecular Formula
C39H60O4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=CC5(C)C)C)C)COC(=O)CC6(CCCC6)CC(=O)O
InChI
InChI=1S/C39H60O4/c1-26(2)27-13-20-39(25-43-32(42)24-38(23-31(40)41)17-8-9-18-38)22-21-36(6)28(33(27)39)11-12-30-35(5)16-10-15-34(3,4)29(35)14-19-37(30,36)7/h10,15,27-30,33H,1,8-9,11-14,16-25H2,2-7H3,(H,40,41)/t27-,28+,29-,30+,33+,35-,36+,37+,39+/m0/s1
InChIKey
RAWBMLBIJAVZQM-AXKJBGQPSA-N
Compound name
2-[1-[2-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.44916 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.45644 249.8
[M+Na]+ 615.43838 250.4
[M-H]- 591.44188 252.7
[M+NH4]+ 610.48298 269.3
[M+K]+ 631.41232 242.6
[M+H-H2O]+ 575.44642 241.3
[M+HCOO]- 637.44736 245.6
[M+CH3COO]- 651.46301 258.3
[M+Na-2H]- 613.42383 240.2
[M]+ 592.44861 242.2
[M]- 592.44971 242.2
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.