CID 44448285

Nostopeptin f

Structural Information

Molecular Formula
C47H72N8O12
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]2[C@@H](C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N(C3=O)[C@H](C(=O)N([C@H](C(=O)N1)CC4=CC=C(C=C4)O)C)CC(C)C)OC)CC(C)C)N(CC2C)C(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C47H72N8O12/c1-11-26(6)38-47(65)67-40-27(7)23-54(44(62)31(49-28(8)56)16-18-36(48)58)39(40)43(61)51-33(20-24(2)3)41(59)50-32-17-19-37(66-10)55(45(32)63)35(21-25(4)5)46(64)53(9)34(42(60)52-38)22-29-12-14-30(57)15-13-29/h12-15,24-27,31-35,37-40,57H,11,16-23H2,1-10H3,(H2,48,58)(H,49,56)(H,50,59)(H,51,61)(H,52,60)/t26-,27?,31-,32-,33-,34-,35-,37+,38-,39-,40-/m0/s1
InChIKey
REUZQOOSPDGNMH-CWNOFNPISA-N
Compound name
(4S)-4-acetamido-5-[(1S,4S,7S,11S,14S,17S,20S,22R)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-methoxy-10,18-dimethyl-4,20-bis(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

940.527 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.53428 308.0
[M+Na]+ 963.51622 308.0
[M-H]- 939.51972 300.0
[M+NH4]+ 958.56082 305.1
[M+K]+ 979.49016 289.5
[M+H-H2O]+ 923.52426 281.1
[M+HCOO]- 985.52520 305.3
[M+CH3COO]- 999.54085 307.4
[M+Na-2H]- 961.50167 315.9
[M]+ 940.52645 321.0
[M]- 940.52755 321.0
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

patents stripe