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]+ 443.388346 210.6
[M+Na]+ 465.370288 213.0
[M-H]- 441.373794 211.6
[M+NH4]+ 460.414893 229.9
[M+K]+ 481.344228 207.2
[M+H-H2O]+ 425.378330 203.5
[M+HCOO]- 487.379271 210.4
[M+CH3COO]- 501.394921 237.8
[M+Na-2H]- 463.355736 205.9
[M]+ 442.38052142 202.9
[M]- 442.38161858 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.