CID 461259

Chembl263957

Structural Information

Molecular Formula
C34H52O7
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)COCC(=O)O)C)C(=O)O
InChI
InChI=1S/C34H52O7/c1-20(2)21-10-15-34(29(38)39)17-16-32(6)22(28(21)34)8-9-24-31(5)13-12-25(41-27(37)19-40-18-26(35)36)30(3,4)23(31)11-14-33(24,32)7/h21-25,28H,1,8-19H2,2-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1
InChIKey
NOTNRQZZLMGVGV-PBWYTAEDSA-N
Compound name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[2-(carboxymethoxy)acetyl]oxy-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

7
References

0
Patents

572.3713 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.37858 236.3
[M+Na]+ 595.36052 237.1
[M-H]- 571.36402 235.2
[M+NH4]+ 590.40512 253.0
[M+K]+ 611.33446 233.2
[M+H-H2O]+ 555.36856 231.5
[M+HCOO]- 617.36950 230.8
[M+CH3COO]- 631.38515 255.3
[M+Na-2H]- 593.34597 230.8
[M]+ 572.37075 232.1
[M]- 572.37185 232.1
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

No patent data available for this compound.