CID 442982

Protoverine

Structural Information

Molecular Formula
C27H43NO9
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@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O
InChI
InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
InChIKey
CKJAABZFXLMMCS-MKKPLVDTSA-N
Compound name
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,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-10,12,13,14,16,17,22,23-octol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

13
Patents

525.29376 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.30104 241.0
[M+Na]+ 548.28298 243.6
[M-H]- 524.28648 234.0
[M+NH4]+ 543.32758 240.6
[M+K]+ 564.25692 244.1
[M+H-H2O]+ 508.29102 219.5
[M+HCOO]- 570.29196 242.5
[M+CH3COO]- 584.30761 246.4
[M+Na-2H]- 546.26843 249.6
[M]+ 525.29321 238.3
[M]- 525.29431 238.3
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