CID 497747

(1r,5r)-8-[((2s,3r,5r,9r)-9-ethyl-2-hydroxy-5-methyl-4,7-dioxabicyclo[4.3.0]non-3-yloxy)methyl]-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C30H44O7
SMILES
CC[C@H]1CO[C@H]2[C@@H]1[C@@H]([C@@H](O[C@@H]2C)OCC34C[C@@H]5[C@@H](CC[C@H]5[C@@]6(C3(C(=C[C@H]4C6)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C30H44O7/c1-6-18-12-35-25-17(5)37-26(24(32)23(18)25)36-14-29-11-20-16(4)7-8-21(20)28(13-31)10-19(29)9-22(15(2)3)30(28,29)27(33)34/h9,13,15-21,23-26,32H,6-8,10-12,14H2,1-5H3,(H,33,34)/t16-,17-,18+,19+,20-,21-,23+,24+,25-,26-,28+,29?,30?/m1/s1
InChIKey
CRVBYHKHQUATBQ-GYYBDINSSA-N
Compound name
(4R,5R,8R,9S,11R)-2-[[(3R,3aS,4S,5R,7R,7aS)-3-ethyl-4-hydroxy-7-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.3087 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.31598 222.1
[M+Na]+ 539.29792 225.5
[M-H]- 515.30142 228.1
[M+NH4]+ 534.34252 241.0
[M+K]+ 555.27186 222.2
[M+H-H2O]+ 499.30596 222.7
[M+HCOO]- 561.30690 224.1
[M+CH3COO]- 575.32255 245.5
[M+Na-2H]- 537.28337 213.8
[M]+ 516.30815 224.5
[M]- 516.30925 224.5
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.