CID 44448099

Nostopeptin e

Structural Information

Molecular Formula
C46H70N8O12
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)O)CC(C)C)N(CC2C)C(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C46H70N8O12/c1-10-25(6)37-46(65)66-39-26(7)22-53(43(62)30(48-27(8)55)15-17-35(47)57)38(39)42(61)50-32(19-23(2)3)40(59)49-31-16-18-36(58)54(44(31)63)34(20-24(4)5)45(64)52(9)33(41(60)51-37)21-28-11-13-29(56)14-12-28/h11-14,23-26,30-34,36-39,56,58H,10,15-22H2,1-9H3,(H2,47,57)(H,48,55)(H,49,59)(H,50,61)(H,51,60)/t25-,26?,30-,31-,32-,33-,34-,36+,37-,38-,39-/m0/s1
InChIKey
OQVHBXPEGJDDFQ-PPCSRKJBSA-N
Compound name
(4S)-4-acetamido-5-[(1S,4S,7S,11S,14S,17S,20S,22R)-14-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-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

926.5113 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.51858 304.5
[M+Na]+ 949.50052 304.3
[M-H]- 925.50402 296.3
[M+NH4]+ 944.54512 301.6
[M+K]+ 965.47446 286.6
[M+H-H2O]+ 909.50856 277.6
[M+HCOO]- 971.50950 301.7
[M+CH3COO]- 985.52515 304.0
[M+Na-2H]- 947.48597 312.4
[M]+ 926.51075 317.1
[M]- 926.51185 317.1
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