CID 10324077

146713-98-6

Structural Information

Molecular Formula
C30H38O7
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)C
InChI
InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29+,30-/m0/s1
InChIKey
GPTVOZHQPZXWDW-SOSCMSTKSA-N
Compound name
[(1S,2R,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

510.26175 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.26903 214.1
[M+Na]+ 533.25097 221.6
[M-H]- 509.25447 222.9
[M+NH4]+ 528.29557 225.4
[M+K]+ 549.22491 221.9
[M+H-H2O]+ 493.25901 209.3
[M+HCOO]- 555.25995 214.6
[M+CH3COO]- 569.27560 220.9
[M+Na-2H]- 531.23642 213.2
[M]+ 510.26120 219.7
[M]- 510.26230 219.7
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

No patent data available for this compound.