CID 6436801

Borrelidin

Structural Information

Molecular Formula
C28H43NO6
SMILES
C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\C=C\C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C
InChI
InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
InChIKey
OJCKRNPLOZHAOU-UGKRXNSESA-N
Compound name
(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

86
References

279
Patents

489.30905 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.31633 216.0
[M+Na]+ 512.29827 221.1
[M-H]- 488.30177 217.6
[M+NH4]+ 507.34287 219.0
[M+K]+ 528.27221 215.9
[M+H-H2O]+ 472.30631 208.0
[M+HCOO]- 534.30725 220.0
[M+CH3COO]- 548.32290 236.3
[M+Na-2H]- 510.28372 204.4
[M]+ 489.30850 202.6
[M]- 489.30960 202.6
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