CID 6474399

(2e,5s,6r,7s,9r,10e,12e,15r,16z,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2r,3s)-3-methyl-6-oxo-3,6-dihydro-2h-pyran-2-yl]-8-oxo-n-[6-({5-[(3as,4s,6ar)-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]nonadeca-2,10,12,16,18-pentaenamide

Structural Information

Molecular Formula
C49H76N4O7S
SMILES
CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)NCCCCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)/C)O)/C)/C=C/[C@@H]3[C@H](C=CC(=O)O3)C
InChI
InChI=1S/C49H76N4O7S/c1-9-39(22-23-41-35(5)21-24-45(56)60-41)29-33(3)18-16-17-32(2)27-36(6)47(57)38(8)48(58)37(7)28-34(4)30-44(55)51-26-15-11-10-14-25-50-43(54)20-13-12-19-42-46-40(31-61-42)52-49(59)53-46/h16-17,21-24,27,29-30,33,35-38,40-42,46,48,58H,9-15,18-20,25-26,28,31H2,1-8H3,(H,50,54)(H,51,55)(H2,52,53,59)/b17-16+,23-22+,32-27+,34-30+,39-29-/t33-,35+,36-,37+,38-,40+,41-,42+,46+,48-/m1/s1
InChIKey
NIAZCDIVECYIRR-QVJLSLGZSA-N
Compound name
(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2R,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.54346 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.55074 290.9
[M+Na]+ 887.53268 309.1
[M-H]- 863.53618 297.2
[M+NH4]+ 882.57728 305.2
[M+K]+ 903.50662 306.7
[M+H-H2O]+ 847.54072 296.8
[M+HCOO]- 909.54166 285.3
[M+CH3COO]- 923.55731 310.3
[M+Na-2H]- 885.51813 301.6
[M]+ 864.54291 288.1
[M]- 864.54401 288.1
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.