CID 44448172

Nostopeptin d

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)[C@@H](C)CC)O)CC(C)C)N(CC2C)C(=O)[C@H](CCC(=O)N)NC(=O)CC
InChI
InChI=1S/C47H72N8O12/c1-10-25(6)37-47(66)67-40-27(8)23-54(44(63)30(17-19-34(48)57)49-35(58)12-3)39(40)43(62)51-32(21-24(4)5)41(60)50-31-18-20-36(59)55(45(31)64)38(26(7)11-2)46(65)53(9)33(42(61)52-37)22-28-13-15-29(56)16-14-28/h13-16,24-27,30-33,36-40,56,59H,10-12,17-23H2,1-9H3,(H2,48,57)(H,49,58)(H,50,60)(H,51,62)(H,52,61)/t25-,26-,27?,30-,31-,32-,33-,36+,37-,38-,39-,40-/m0/s1
InChIKey
GRVMTANYFFVRTL-FXWCSWMSSA-N
Compound name
(4S)-5-[(1S,4S,7S,11S,14S,17S,20S,22R)-14,20-bis[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(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-oxo-4-(propanoylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

940.527 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.53428 307.1
[M+Na]+ 963.51622 307.0
[M-H]- 939.51972 298.9
[M+NH4]+ 958.56082 304.2
[M+K]+ 979.49016 289.1
[M+H-H2O]+ 923.52426 280.1
[M+HCOO]- 985.52520 304.3
[M+CH3COO]- 999.54085 306.5
[M+Na-2H]- 961.50167 315.1
[M]+ 940.52645 319.8
[M]- 940.52755 319.8
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

patents stripe