CID 479957

27570-20-3

Structural Information

Molecular Formula
C32H52O3
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)CO
InChI
InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1
InChIKey
XUDTWJGGQFHXCR-VFUWXHBOSA-N
Compound name
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

134
Patents

484.39163 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.39891 222.2
[M+Na]+ 507.38085 225.2
[M-H]- 483.38435 223.5
[M+NH4]+ 502.42545 243.9
[M+K]+ 523.35479 218.2
[M+H-H2O]+ 467.38889 214.7
[M+HCOO]- 529.38983 220.2
[M+CH3COO]- 543.40548 242.5
[M+Na-2H]- 505.36630 216.7
[M]+ 484.39108 214.9
[M]- 484.39218 214.9
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