CID 21775225

Azaspiracid-1

Structural Information

Molecular Formula
C47H71NO12
SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@H](C[C@@]4(O3)[C@@H](C[C@@H](CN4)C)C)O[C@@](C1)(O2)CC(=C)[C@@H]5[C@H](C[C@H]([C@@](O5)([C@H]([C@H]6C[C@H]7[C@@H](O6)C[C@@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/CCC(=O)O)C)O)O)C)C
InChI
InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28+,30-,31+,32-,33-,34+,35+,36-,37-,38+,40+,41+,42+,43+,44-,45-,46-,47-/m1/s1
InChIKey
AHFHSIVCLPAESC-KFBGSVPSSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

206
References

52
Patents

841.4976 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.50488 271.9
[M+Na]+ 864.48682 268.1
[M-H]- 840.49032 269.8
[M+NH4]+ 859.53142 272.2
[M+K]+ 880.46076 277.6
[M+H-H2O]+ 824.49486 271.3
[M+HCOO]- 886.49580 273.2
[M+CH3COO]- 900.51145 276.1
[M+Na-2H]- 862.47227 288.6
[M]+ 841.49705 278.8
[M]- 841.49815 278.8
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

No patent data available for this compound.