CID 91799750

Neogermitrine

Structural Information

Molecular Formula
C36H55NO11
SMILES
CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O
InChI
InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,32-,33+,34+,35-,36-/m0/s1
InChIKey
ZRZLKBPAQMKVJY-FAPMBQQVSA-N
Compound name
[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

677.3775 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38478 267.5
[M+Na]+ 700.36672 268.9
[M-H]- 676.37022 264.6
[M+NH4]+ 695.41132 267.7
[M+K]+ 716.34066 265.0
[M+H-H2O]+ 660.37476 256.1
[M+HCOO]- 722.37570 269.0
[M+CH3COO]- 736.39135 272.2
[M+Na-2H]- 698.35217 278.3
[M]+ 677.37695 272.3
[M]- 677.37805 272.3
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

patents stripe