CID 71665268

Rel-carinatin b

Structural Information

Molecular Formula
C30H48O4
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)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C
InChI
InChI=1S/C30H48O4/c1-18(2)15-20(31)16-19(3)21-9-11-27(5)22-7-8-23-28(6,25(33)34)24(32)10-12-29(23)17-30(22,29)14-13-26(21,27)4/h18-19,21-24,32H,7-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1
InChIKey
HKSDUVYTZJMYNE-AHGLEFSXSA-N
Compound name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-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

472.35526 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 213.7
[M+Na]+ 495.34448 216.6
[M-H]- 471.34798 215.9
[M+NH4]+ 490.38908 229.3
[M+K]+ 511.31842 214.1
[M+H-H2O]+ 455.35252 211.3
[M+HCOO]- 517.35346 211.3
[M+CH3COO]- 531.36911 238.6
[M+Na-2H]- 493.32993 209.3
[M]+ 472.35471 213.1
[M]- 472.35581 213.1
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.