CID 500521

4,6-methanocyclobuta[cd]cyclopropa[3,4]benzo[1,2-a]pentalen-5(1h)-one, 1a,2-bis(acetyloxy)-6-[(acetyloxy)methyl]dodecahydro-3a,4-dihydroxy-1,1,3,5a-tetramethyl-, (1as,2r,3r,3as,3bs,4s,5ar,6r,6bs)-

Structural Information

Molecular Formula
C26H34O9
SMILES
C[C@@H]1[C@H]([C@@]2(C(C2(C)C)[C@H]3[C@]1([C@@H]4C5C3[C@]6([C@@]5(C(=O)[C@@]4(C6)O)C)COC(=O)C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H34O9/c1-10-19(34-12(3)28)26(35-13(4)29)17(21(26,5)6)16-14-15-18(25(10,16)32)24(31)8-23(14,9-33-11(2)27)22(15,7)20(24)30/h10,14-19,31-32H,8-9H2,1-7H3/t10-,14?,15?,16+,17?,18-,19-,22+,23-,24+,25-,26-/m1/s1
InChIKey
DETAHNVSLBCZAA-ARJGXJLFSA-N
Compound name
[(1S,2S,4R,6S,8R,10S,13S,14R,15R)-13,14-diacetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-hexacyclo[8.5.0.02,6.03,9.04,8.011,13]pentadecanyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

630
Patents

490.22028 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22756 221.1
[M+Na]+ 513.20950 228.1
[M-H]- 489.21300 222.8
[M+NH4]+ 508.25410 237.0
[M+K]+ 529.18344 225.6
[M+H-H2O]+ 473.21754 223.3
[M+HCOO]- 535.21848 220.1
[M+CH3COO]- 549.23413 242.5
[M+Na-2H]- 511.19495 221.2
[M]+ 490.21973 242.7
[M]- 490.22083 242.7
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

patents stripe