CID 11640793

3-[(1s,2s,4ar,4bs,6as,10r,10as,10bs,12ar)-1,4a,6a,10,10b-pentamethyl-9-methylidene-2-propan-2-yl-3,4,4b,5,6,7,8,10,10a,11,12,12a-dodecahydro-2h-chrysen-1-yl]propanoic acid

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@@H]1[C@H]2[C@@](CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(C)C)C)C)(CCC1=C)C
InChI
InChI=1S/C30H50O2/c1-19(2)22-10-16-29(7)23(28(22,6)18-13-25(31)32)12-17-30(8)24(29)11-15-27(5)14-9-20(3)21(4)26(27)30/h19,21-24,26H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24-,26-,27+,28-,29+,30-/m0/s1
InChIKey
CXSHYRUNEXVKRX-OBHNEMDBSA-N
Compound name
3-[(1S,2S,4aR,4bS,6aS,10R,10aS,10bS,12aR)-1,4a,6a,10,10b-pentamethyl-9-methylidene-2-propan-2-yl-3,4,4b,5,6,7,8,10,10a,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 210.6
[M+Na]+ 465.37029 213.0
[M-H]- 441.37379 211.6
[M+NH4]+ 460.41489 229.9
[M+K]+ 481.34423 207.2
[M+H-H2O]+ 425.37833 203.5
[M+HCOO]- 487.37927 210.4
[M+CH3COO]- 501.39492 237.8
[M+Na-2H]- 463.35574 205.9
[M]+ 442.38052 202.9
[M]- 442.38162 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.