CID 489511

Chembl323319

Structural Information

Molecular Formula
C39H62O6
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC6(CCCC6)CC(=O)O)C)C)(C)C)C(=O)O
InChI
InChI=1S/C39H62O6/c1-33(2)18-20-39(32(43)44)21-19-36(6)25(26(39)22-33)10-11-28-35(5)16-13-29(34(3,4)27(35)12-17-37(28,36)7)45-31(42)24-38(23-30(40)41)14-8-9-15-38/h25-29H,8-24H2,1-7H3,(H,40,41)(H,43,44)/t25-,26+,27+,28-,29+,35+,36-,37-,39+/m1/s1
InChIKey
YIXFYPRFLOWTBG-UZCBWCAXSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,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,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.45465 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.46193 250.2
[M+Na]+ 649.44387 250.7
[M-H]- 625.44737 250.9
[M+NH4]+ 644.48847 267.6
[M+K]+ 665.41781 245.8
[M+H-H2O]+ 609.45191 241.3
[M+HCOO]- 671.45285 241.1
[M+CH3COO]- 685.46850 262.6
[M+Na-2H]- 647.42932 243.8
[M]+ 626.45410 242.2
[M]- 626.45520 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.