CID 45690

O-deacetylgerminaline

Structural Information

Molecular Formula
C37H59NO11
SMILES
CCC(C)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O[C@@]24CC5C6CN7C[C@H](CC[C@H]7[C@@](C6[C@H](C([C@]5(C4[C@@H](C3)O)O)OC(=O)C(C)(CC)O)O)(C)O)C)O)C
InChI
InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19?,20?,21?,22+,23?,24-,25-,26?,27+,28?,29?,32-,33?,34+,35+,36-,37-/m0/s1
InChIKey
SGYGAUUUPXBOSA-PTSVTHRZSA-N
Compound name
[(6S,9S,10S,12R,14S,16R,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-22-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

693.4088 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.41608 272.2
[M+Na]+ 716.39802 274.3
[M-H]- 692.40152 268.6
[M+NH4]+ 711.44262 272.3
[M+K]+ 732.37196 270.7
[M+H-H2O]+ 676.40606 260.6
[M+HCOO]- 738.40700 273.6
[M+CH3COO]- 752.42265 276.7
[M+Na-2H]- 714.38347 282.2
[M]+ 693.40825 275.2
[M]- 693.40935 275.2
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