CID 102054563

Ns00093996

Structural Information

Molecular Formula
C30H40O7
SMILES
C[C@H]1[C@@H]2CC[C@]([C@@H]3[C@H]4[C@@H]5[C@H]6[C@@]7(CC[C@H]8[C@@H](C(=O)O[C@@H]8[C@@]6([C@H]4C(=C3[C@H]2OC1=O)C)[C@@]([C@@H]5O)(O7)C)C)C)(C)O
InChI
InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18+,19-,20-,21-,22-,23+,24-,27-,28-,29+,30-/m0/s1
InChIKey
OVZIMEDUADJHPN-DNTWSTMTSA-N
Compound name
(1S,2R,5S,8S,9S,12S,13R,14R,15R,16R,17S,19S,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-ene-7,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2774 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 219.6
[M+Na]+ 535.26662 229.7
[M-H]- 511.27012 230.7
[M+NH4]+ 530.31122 239.9
[M+K]+ 551.24056 215.6
[M+H-H2O]+ 495.27466 223.3
[M+HCOO]- 557.27560 221.9
[M+CH3COO]- 571.29125 225.8
[M+Na-2H]- 533.25207 211.4
[M]+ 512.27685 219.5
[M]- 512.27795 219.5
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.