CID 146683736

Nostophycin c

Structural Information

Molecular Formula
C46H64N8O9
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)NC(C(C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@@H]3C(=O)N[C@@H](C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)CCCCCC5=CC=CC=C5
InChI
InChI=1S/C46H64N8O9/c1-3-29(2)39-46(63)54-26-14-22-36(54)44(61)49-32(20-12-6-9-17-30-15-7-4-8-16-30)40(57)45(62)50-33(23-24-37(47)55)41(58)48-28-38(56)53-25-13-21-35(53)43(60)51-34(42(59)52-39)27-31-18-10-5-11-19-31/h4-5,7-8,10-11,15-16,18-19,29,32-36,39-40,57H,3,6,9,12-14,17,20-28H2,1-2H3,(H2,47,55)(H,48,58)(H,49,61)(H,50,62)(H,51,60)(H,52,59)/t29-,32?,33-,34+,35+,36+,39+,40?/m0/s1
InChIKey
JBCVJFHMINXNLJ-HPUWJYQJSA-N
Compound name
3-[(3R,6R,9R,18S,25R)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-2,5,8,14,17,20,24-heptaoxo-22-(5-phenylpentyl)-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.4796 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.48688 281.9
[M+Na]+ 895.46882 285.7
[M-H]- 871.47232 270.1
[M+NH4]+ 890.51342 278.7
[M+K]+ 911.44276 270.0
[M+H-H2O]+ 855.47686 250.0
[M+HCOO]- 917.47780 279.4
[M+CH3COO]- 931.49345 282.1
[M+Na-2H]- 893.45427 277.0
[M]+ 872.47905 288.2
[M]- 872.48015 288.2
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.