CID 455330

Nsc692260

Structural Information

Molecular Formula
C44H56O8
SMILES
C[C@@]12CCC3[C@@](C1CC[C@@]4(C2=CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)OC(=O)C7=CC=C(C=C7)O)C
InChI
InChI=1S/C44H56O8/c1-39(2)22-23-44(38(49)50)21-18-32-41(5)19-16-31-40(3,4)35(52-37(48)27-10-14-29(46)15-11-27)30(51-36(47)26-8-12-28(45)13-9-26)24-43(31,7)33(41)17-20-42(32,6)34(44)25-39/h8-15,18,30-31,33-35,45-46H,16-17,19-25H2,1-7H3,(H,49,50)/t30-,31?,33?,34?,35+,41+,42-,43+,44-/m1/s1
InChIKey
XPEVLOSUULAUFH-QOAKHUDCSA-N
Compound name
(4aS,6bR,10R,11R,12aR,14aS)-10,11-bis[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.3975 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.40478 265.6
[M+Na]+ 735.38672 267.2
[M-H]- 711.39022 269.2
[M+NH4]+ 730.43132 275.0
[M+K]+ 751.36066 265.6
[M+H-H2O]+ 695.39476 251.0
[M+HCOO]- 757.39570 257.7
[M+CH3COO]- 771.41135 265.2
[M+Na-2H]- 733.37217 261.8
[M]+ 712.39695 261.4
[M]- 712.39805 261.4
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.