CID 10724374

Nostophycin

Structural Information

Molecular Formula
C46H64N8O10
SMILES
CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](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)C[C@@H](CCCC5=CC=CC=C5)O
InChI
InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)/t28-,31-,32-,33-,34+,35+,36+,39-,40+/m1/s1
InChIKey
UQSINWJOXDSXPH-XHECVERBSA-N
Compound name
3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2R)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-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

888.47455 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.48183 281.6
[M+Na]+ 911.46377 284.8
[M-H]- 887.46727 270.4
[M+NH4]+ 906.50837 278.4
[M+K]+ 927.43771 269.5
[M+H-H2O]+ 871.47181 249.4
[M+HCOO]- 933.47275 279.0
[M+CH3COO]- 947.48840 281.7
[M+Na-2H]- 909.44922 277.6
[M]+ 888.47400 288.8
[M]- 888.47510 288.8
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.