CID 3069509

84849-13-8

Structural Information

Molecular Formula
C23H37ClO7
SMILES
C[C@]1(CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@H]1C3OC(=O)CCCl)(C)O)O)O)O
InChI
InChI=1S/C23H37ClO7/c1-19(2)15(25)9-14-21(4,29)13-6-5-12-18(31-17(27)7-8-24)22(13,11-20(12,3)28)10-16(26)23(14,19)30/h12-16,18,25-26,28-30H,5-11H2,1-4H3/t12-,13-,14-,15-,16+,18?,20+,21+,22?,23-/m0/s1
InChIKey
VFHGZCKPDSLGCN-LNRQOSHGSA-N
Compound name
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 3-chloropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.22278 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.23006 203.6
[M+Na]+ 483.21200 211.1
[M-H]- 459.21550 203.5
[M+NH4]+ 478.25660 225.3
[M+K]+ 499.18594 205.2
[M+H-H2O]+ 443.22004 203.4
[M+HCOO]- 505.22098 202.8
[M+CH3COO]- 519.23663 223.4
[M+Na-2H]- 481.19745 203.5
[M]+ 460.22223 202.3
[M]- 460.22333 202.3
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.