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

12
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

patents stripe