CID 21672650

15018-86-7

Structural Information

Molecular Formula
C34H52O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C34H52O6/c1-20-12-17-33(28(36)38-8)18-19-34(29(37)39-9)23(27(33)21(20)2)10-11-25-31(6)15-14-26(40-22(3)35)30(4,5)24(31)13-16-32(25,34)7/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,31+,32-,33+,34-/m1/s1
InChIKey
KYJQFQFOEOMJTE-QHAJNVBGSA-N
Compound name
dimethyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.3764 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.38368 230.1
[M+Na]+ 579.36562 232.8
[M-H]- 555.36912 232.1
[M+NH4]+ 574.41022 247.5
[M+K]+ 595.33956 230.3
[M+H-H2O]+ 539.37366 221.1
[M+HCOO]- 601.37460 227.5
[M+CH3COO]- 615.39025 257.1
[M+Na-2H]- 577.35107 227.1
[M]+ 556.37585 228.1
[M]- 556.37695 228.1
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.