CID 451673

125343-13-7

Structural Information

Molecular Formula
C30H48O7S
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)COS(=O)(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H48O7S/c1-18-9-14-30(25(32)33)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(31)27(4,17-37-38(34,35)36)21(26)10-13-29(22,28)6/h7,18-19,21-24,31H,8-17H2,1-6H3,(H,32,33)(H,34,35,36)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
InChIKey
KWWNVEIEHRUKAV-PQWKYGPVSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3121 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.31938 221.7
[M+Na]+ 575.30132 223.9
[M-H]- 551.30482 219.0
[M+NH4]+ 570.34592 237.5
[M+K]+ 591.27526 221.3
[M+H-H2O]+ 535.30936 216.3
[M+HCOO]- 597.31030 212.2
[M+CH3COO]- 611.32595 246.7
[M+Na-2H]- 573.28677 226.5
[M]+ 552.31155 220.3
[M]- 552.31265 220.3
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.