CID 467404

Chembl2234823

Structural Information

Molecular Formula
C40H62O6
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)C67CCC(C6(C)C)(C(=O)O7)C)C)C(=O)O
InChI
InChI=1S/C40H62O6/c1-23(2)24-13-18-39(30(41)42)21-19-36(8)25(29(24)39)11-12-27-35(7)16-15-28(33(3,4)26(35)14-17-37(27,36)9)45-32(44)40-22-20-38(10,31(43)46-40)34(40,5)6/h23-29H,11-22H2,1-10H3,(H,41,42)/t24-,25+,26-,27+,28-,29+,35-,36+,37+,38?,39-,40?/m0/s1
InChIKey
DIAWWXXSLHRYBN-WQTZNGSMSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-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

1
References

0
Patents

638.45465 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.46193 244.0
[M+Na]+ 661.44387 248.7
[M-H]- 637.44737 247.3
[M+NH4]+ 656.48847 267.0
[M+K]+ 677.41781 242.3
[M+H-H2O]+ 621.45191 238.3
[M+HCOO]- 683.45285 236.2
[M+CH3COO]- 697.46850 246.5
[M+Na-2H]- 659.42932 237.0
[M]+ 638.45410 241.8
[M]- 638.45520 241.8
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

No patent data available for this compound.