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
trans-(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

231
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.