CID 155802289

Nostopeptin b

Structural Information

Molecular Formula
C46H70N8O12
SMILES
CC[C@H](C)[C@H]1C(=O)OC2C(CN(C2C(=O)NC(C(=O)NC3CCC(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)C(=O)[C@H](CCC(=O)N)NC(=O)C)C
InChI
InChI=1S/C46H70N8O12/c1-10-24(5)36-46(65)66-39-26(7)22-53(43(62)30(48-27(8)55)16-18-34(47)57)38(39)42(61)50-32(20-23(3)4)40(59)49-31-17-19-35(58)54(44(31)63)37(25(6)11-2)45(64)52(9)33(41(60)51-36)21-28-12-14-29(56)15-13-28/h12-15,23-26,30-33,35-39,56,58H,10-11,16-22H2,1-9H3,(H2,47,57)(H,48,55)(H,49,59)(H,50,61)(H,51,60)/t24-,25-,26?,30-,31?,32?,33-,35?,36-,37+,38?,39?/m0/s1
InChIKey
QMXYZAMGCKYKHQ-FTVIHGQDSA-N
Compound name
(4S)-4-acetamido-5-[(14S,17S,20R)-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-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.