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

No literature data available for this compound.

Patent stripe

patents stripe