CID 12305768

Alphitolic acid

Structural Information

Molecular Formula
C30H48O4
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(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1
InChIKey
PFCVZKFJHRCLCC-PGOIBATFSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

291
Patents

472.35526 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 217.4
[M+Na]+ 495.344478 221.4
[M-H]- 471.347984 216.8
[M+NH4]+ 490.389083 238.6
[M+K]+ 511.318418 214.3
[M+H-H2O]+ 455.352520 212.1
[M+HCOO]- 517.353461 213.2
[M+CH3COO]- 531.369111 237.2
[M+Na-2H]- 493.329926 212.7
[M]+ 472.35471142 208.8
[M]- 472.35580858 208.8
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

patents stripe