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]+ 489.35748 214.6
[M+Na]+ 511.33942 217.9
[M-H]- 487.34292 215.8
[M+NH4]+ 506.38402 229.3
[M+K]+ 527.31336 215.4
[M+H-H2O]+ 471.34746 213.6
[M+HCOO]- 533.34840 210.9
[M+CH3COO]- 547.36405 240.1
[M+Na-2H]- 509.32487 210.4
[M]+ 488.34965 214.6
[M]- 488.35075 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.