CID 3073106

146029-91-6

Structural Information

Molecular Formula
C46H56O8
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C6=CC=CC=C6C(=O)O)C)C)[C@@H]2[C@H]1C)C)COC(=O)C7=CC=CC=C7C(=O)O
InChI
InChI=1S/C46H56O8/c1-27-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(46)28(27)2)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-17,27-28,34,36-37H,18-26H2,1-7H3,(H,47,48)(H,49,50)/t27-,28+,34+,36+,37+,43+,44-,45-,46-/m1/s1
InChIKey
BQSLXCUYRCWCFF-HDYARMAVSA-N
Compound name
2-[[(1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14bS)-10-(2-carboxybenzoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-4a-yl]methoxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3975 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40478 270.8
[M+Na]+ 759.38672 270.9
[M-H]- 735.39022 275.2
[M+NH4]+ 754.43132 277.6
[M+K]+ 775.36066 269.5
[M+H-H2O]+ 719.39476 256.0
[M+HCOO]- 781.39570 264.0
[M+CH3COO]- 795.41135 285.5
[M+Na-2H]- 757.37217 265.1
[M]+ 736.39695 267.6
[M]- 736.39805 267.6
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.