CID 49770532

(z,5r,6s)-6-[(3ar,6r,7r,9br)-6-(acetoxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-6-(3-methoxy-3-oxo-propyl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-acetoxy-2-methyl-hept-2-enoic acid

Structural Information

Molecular Formula
C35H52O9
SMILES
C[C@@H](C1CC[C@@]2([C@@]1(CC=C3C2=CC[C@H]([C@@]3(CCC(=O)OC)COC(=O)C)C(C)(C)O)C)C)[C@@H](C/C=C(/C)\C(=O)O)OC(=O)C
InChI
InChI=1S/C35H52O9/c1-21(31(39)40)10-12-28(44-24(4)37)22(2)25-14-17-34(8)26-11-13-29(32(5,6)41)35(20-43-23(3)36,19-16-30(38)42-9)27(26)15-18-33(25,34)7/h10-11,15,22,25,28-29,41H,12-14,16-20H2,1-9H3,(H,39,40)/b21-10-/t22-,25?,28+,29-,33+,34-,35-/m0/s1
InChIKey
IQKAWHUEZWYQHM-BAAVCVQTSA-N
Compound name
(Z,5R,6S)-6-[(3aR,6R,7R,9bR)-6-(acetyloxymethyl)-7-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-acetyloxy-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.36115 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.36843 243.4
[M+Na]+ 639.35037 242.4
[M-H]- 615.35387 242.2
[M+NH4]+ 634.39497 253.1
[M+K]+ 655.32431 242.8
[M+H-H2O]+ 599.35841 242.1
[M+HCOO]- 661.35935 244.2
[M+CH3COO]- 675.37500 261.8
[M+Na-2H]- 637.33582 236.9
[M]+ 616.36060 248.9
[M]- 616.36170 248.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.