CID 23657292

Somamide b

Structural Information

Molecular Formula
C46H62N8O12
SMILES
CCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C46H62N8O12/c1-7-12-36(57)48-31(19-21-35(47)56)41(60)52-39-26(5)66-46(65)38(25(3)4)51-42(61)33(23-28-15-17-29(55)18-16-28)53(6)45(64)34(24-27-13-10-9-11-14-27)54-37(58)22-20-32(44(54)63)50-40(59)30(8-2)49-43(39)62/h8-11,13-18,25-26,31-34,37-39,55,58H,7,12,19-24H2,1-6H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,59)(H,51,61)(H,52,60)/b30-8-/t26-,31+,32+,33+,34+,37-,38+,39+/m1/s1
InChIKey
QNGONASSDVVIFN-UAMDCIPZSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

918.4487 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.45598 302.1
[M+Na]+ 941.43792 302.9
[M-H]- 917.44142 293.9
[M+NH4]+ 936.48252 299.5
[M+K]+ 957.41186 283.2
[M+H-H2O]+ 901.44596 273.9
[M+HCOO]- 963.44690 299.8
[M+CH3COO]- 977.46255 302.1
[M+Na-2H]- 939.42337 316.1
[M]+ 918.44815 317.0
[M]- 918.44925 317.0
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