CID 137699832

Thromboxane b2-biotin

Structural Information

Molecular Formula
C35H60N4O7S
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)NCCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)O
InChI
InChI=1S/C35H60N4O7S/c1-2-3-7-14-25(40)19-20-29-26(28(41)23-33(44)46-29)15-8-4-5-9-17-31(42)36-21-12-6-13-22-37-32(43)18-11-10-16-30-34-27(24-47-30)38-35(45)39-34/h4,8,19-20,25-30,33-34,40-41,44H,2-3,5-7,9-18,21-24H2,1H3,(H,36,42)(H,37,43)(H2,38,39,45)/b8-4-,20-19+/t25-,26-,27-,28-,29+,30-,33?,34-/m0/s1
InChIKey
HUDAMYXUDLGXNK-BUZULNEHSA-N
Compound name
(Z)-N-[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentyl]-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

680.4183 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.425576 261.9
[M+Na]+ 703.407518 253.6
[M-H]- 679.411024 256.2
[M+NH4]+ 698.452123 257.9
[M+K]+ 719.381458 247.6
[M+H-H2O]+ 663.415560 254.8
[M+HCOO]- 725.416501 257.6
[M+CH3COO]- 739.432151 269.8
[M+Na-2H]- 701.392966 248.5
[M]+ 680.41775142 260.4
[M]- 680.41884858 260.4
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

patents stripe