CID 442976

Germine

Structural Information

Molecular Formula
C27H43NO8
SMILES
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O
InChI
InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1
InChIKey
RNPABQVCNAUEIY-GUQYYFCISA-N
Compound name
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

1053
Patents

509.29886 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.30614 220.4
[M+Na]+ 532.28808 225.1
[M-H]- 508.29158 216.4
[M+NH4]+ 527.33268 238.2
[M+K]+ 548.26202 219.5
[M+H-H2O]+ 492.29612 215.1
[M+HCOO]- 554.29706 207.6
[M+CH3COO]- 568.31271 222.5
[M+Na-2H]- 530.27353 218.3
[M]+ 509.29831 213.7
[M]- 509.29941 213.7
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