CID 44593364

Salaspermic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1
InChIKey
ZXENWDWQTWYUGY-UUZWCOCASA-N
Compound name
(1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,24R)-21-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

22
Patents

472.35526 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 214.4
[M+Na]+ 495.34448 219.4
[M-H]- 471.34798 215.3
[M+NH4]+ 490.38908 238.5
[M+K]+ 511.31842 213.3
[M+H-H2O]+ 455.35252 203.6
[M+HCOO]- 517.35346 208.6
[M+CH3COO]- 531.36911 218.5
[M+Na-2H]- 493.32993 214.3
[M]+ 472.35471 207.5
[M]- 472.35581 207.5
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

patents stripe