CID 171120723

Norquandrangularic acid d

Structural Information

Molecular Formula
C29H44O6
SMILES
C[C@H](CCC=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C
InChI
InChI=1S/C29H44O6/c1-17(7-6-14-30)19-8-10-26(4)23-20(35-18(2)31)15-21-27(5,24(33)34)22(32)9-11-28(21)16-29(23,28)13-12-25(19,26)3/h14,17,19-23,32H,6-13,15-16H2,1-5H3,(H,33,34)/t17-,19-,20+,21+,22+,23+,25-,26+,27+,28-,29+/m1/s1
InChIKey
OGWHAYQMALTEDL-RSSCTEPDSA-N
Compound name
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-7,12,16-trimethyl-15-[(2R)-5-oxopentan-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

0
References

0
Patents

488.31378 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 215.3
[M+Na]+ 511.30300 219.6
[M-H]- 487.30650 217.9
[M+NH4]+ 506.34760 230.4
[M+K]+ 527.27694 217.4
[M+H-H2O]+ 471.31104 213.4
[M+HCOO]- 533.31198 214.4
[M+CH3COO]- 547.32763 239.3
[M+Na-2H]- 509.28845 212.9
[M]+ 488.31323 217.7
[M]- 488.31433 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.