CID 456916

Cyclo-(2s,3s,4s)-3-hydroxy-4-methyl-pro-thr-tyr-4-oh-pro-thr-.alpha.-n-(octyloxybenzoyl)-orn

Structural Information

Molecular Formula
C48H69N7O13
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)NC2CCCNC(=O)[C@@H]3[C@H](C(CN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)[C@@H](C)O)O)CC5=CC=C(C=C5)O)[C@@H](C)O)C)O
InChI
InChI=1S/C48H69N7O13/c1-5-6-7-8-9-10-22-68-34-19-15-31(16-20-34)42(61)50-35-12-11-21-49-46(65)40-41(60)27(2)25-55(40)48(67)39(29(4)57)53-44(63)36(23-30-13-17-32(58)18-14-30)51-45(64)37-24-33(59)26-54(37)47(66)38(28(3)56)52-43(35)62/h13-20,27-29,33,35-41,56-60H,5-12,21-26H2,1-4H3,(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t27?,28-,29-,33?,35?,36+,37+,38+,39+,40+,41+/m1/s1
InChIKey
OSKXTAXXSJHBMU-IGJKLLBKSA-N
Compound name
N-[(3S,6S,9S,15S,24S,25S)-11,25-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-octoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

951.49536 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.50264 293.3
[M+Na]+ 974.48458 296.8
[M-H]- 950.48808 284.2
[M+NH4]+ 969.52918 290.8
[M+K]+ 990.45852 281.9
[M+H-H2O]+ 934.49262 263.1
[M+HCOO]- 996.49356 291.1
[M+CH3COO]- 1010.5092 293.6
[M+Na-2H]- 972.47003 293.3
[M]+ 951.49481 299.7
[M]- 951.49591 299.7
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.