CID 20055049

Tetrin a

Structural Information

Molecular Formula
C34H51NO13
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\2CC3C(C(CC(O3)(CC(CC(C/C=C/C(=O)OC(C(/C=C/C=C/C=C/C=C2)C)C)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C34H51NO13/c1-19-11-8-6-4-5-7-9-13-24(47-33-31(41)29(35)30(40)21(3)46-33)16-26-28(32(42)43)25(38)18-34(44,48-26)17-23(37)15-22(36)12-10-14-27(39)45-20(19)2/h4-11,13-14,19-26,28-31,33,36-38,40-41,44H,12,15-18,35H2,1-3H3,(H,42,43)/b6-4+,7-5+,11-8+,13-9+,14-10+/t19?,20?,21-,22?,23?,24?,25?,26?,28?,29+,30-,31+,33+,34?/m1/s1
InChIKey
VHMCOPURFQAZFP-BCRUFRJLSA-N
Compound name
(7E,13E,15E,17E,19E)-21-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,25-tetrahydroxy-11,12-dimethyl-9-oxo-10,27-dioxabicyclo[21.3.1]heptacosa-7,13,15,17,19-pentaene-24-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

75
Patents

681.33606 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.34334 263.1
[M+Na]+ 704.32528 266.1
[M-H]- 680.32878 257.9
[M+NH4]+ 699.36988 262.6
[M+K]+ 720.29922 254.0
[M+H-H2O]+ 664.33332 241.3
[M+HCOO]- 726.33426 263.9
[M+CH3COO]- 740.34991 267.3
[M+Na-2H]- 702.31073 284.3
[M]+ 681.33551 271.0
[M]- 681.33661 271.0
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