CID 139590496

Unnarmicin d

Structural Information

Molecular Formula
C34H46N4O7
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O
InChI
InChI=1S/C34H46N4O7/c1-2-3-4-5-6-7-11-14-27-21-30(40)35-22-31(41)37-28(19-25-15-17-26(39)18-16-25)33(43)36-23-32(42)38-29(34(44)45-27)20-24-12-9-8-10-13-24/h8-10,12-13,15-18,27-29,39H,2-7,11,14,19-23H2,1H3,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t27-,28-,29+/m1/s1
InChIKey
XXJNZEUPNUTKTE-NLDZOOGBSA-N
Compound name
(3S,9R,16R)-3-benzyl-9-[(4-hydroxyphenyl)methyl]-16-nonyl-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

622.3367 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34398 251.8
[M+Na]+ 645.32592 250.6
[M-H]- 621.32942 247.7
[M+NH4]+ 640.37052 239.4
[M+K]+ 661.29986 243.3
[M+H-H2O]+ 605.33396 242.5
[M+HCOO]- 667.33490 249.9
[M+CH3COO]- 681.35055 249.5
[M+Na-2H]- 643.31137 241.3
[M]+ 622.33615 240.8
[M]- 622.33725 240.8
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

No patent data available for this compound.