CID 21145182

Bishomohopanoic acid

Structural Information

Molecular Formula
C32H54O2
SMILES
CC(CCC(=O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
InChI
InChI=1S/C32H54O2/c1-21(9-12-27(33)34)22-13-18-29(4)23(22)14-19-31(6)25(29)10-11-26-30(5)17-8-16-28(2,3)24(30)15-20-32(26,31)7/h21-26H,8-20H2,1-7H3,(H,33,34)/t21?,22-,23+,24+,25-,26-,29+,30+,31-,32-/m1/s1
InChIKey
USTPZHFXAFRQMM-QORHXXSCSA-N
Compound name
4-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.41238 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.41966 222.4
[M+Na]+ 493.40160 224.4
[M-H]- 469.40510 223.4
[M+NH4]+ 488.44620 244.4
[M+K]+ 509.37554 217.0
[M+H-H2O]+ 453.40964 214.0
[M+HCOO]- 515.41058 220.1
[M+CH3COO]- 529.42623 226.0
[M+Na-2H]- 491.38705 216.4
[M]+ 470.41183 213.8
[M]- 470.41293 213.8
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.