CID 71665267

Carinatin a

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
InChI
InChI=1S/C30H48O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h17-18,20-24,32-33H,7-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChIKey
GXGUELRDTGHOBG-SESPQYOESA-N
Compound name
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.3502 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.357476 214.6
[M+Na]+ 511.339418 217.9
[M-H]- 487.342924 215.8
[M+NH4]+ 506.384023 229.3
[M+K]+ 527.313358 215.4
[M+H-H2O]+ 471.347460 213.6
[M+HCOO]- 533.348401 210.9
[M+CH3COO]- 547.364051 240.1
[M+Na-2H]- 509.324866 210.4
[M]+ 488.34965142 214.6
[M]- 488.35074858 214.6
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.