CID 12442762

Tenuigenin

Structural Information

Molecular Formula
C30H45ClO6
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI
InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1
InChIKey
CWHJIJJSDGEHNS-MYLFLSLOSA-N
Compound name
(2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

43
References

5222
Patents

536.29047 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.29775 222.7
[M+Na]+ 559.27969 227.6
[M-H]- 535.28319 221.1
[M+NH4]+ 554.32429 239.9
[M+K]+ 575.25363 222.0
[M+H-H2O]+ 519.28773 217.7
[M+HCOO]- 581.28867 212.8
[M+CH3COO]- 595.30432 245.0
[M+Na-2H]- 557.26514 221.0
[M]+ 536.28992 218.0
[M]- 536.29102 218.0
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