CID 146684848

Somamide a

Structural Information

Molecular Formula
C48H67N7O12S
SMILES
CCCCCC(=O)NC(CCS(=O)C)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/C48H67N7O12S/c1-8-10-12-17-38(57)49-34(24-25-68(7)66)43(60)53-41-29(5)67-48(65)40(28(3)4)52-44(61)36(26-31-18-20-32(56)21-19-31)54(6)47(64)37(27-30-15-13-11-14-16-30)55-39(58)23-22-35(46(55)63)51-42(59)33(9-2)50-45(41)62/h9,11,13-16,18-21,28-29,34-37,39-41,56,58H,8,10,12,17,22-27H2,1-7H3,(H,49,57)(H,50,62)(H,51,59)(H,52,61)(H,53,60)/b33-9-/t29-,34?,35-,36-,37-,39+,40-,41-,68?/m0/s1
InChIKey
YJIIXVAOLGKWSK-GOPLROGVSA-N
Compound name
N-[1-[[(2S,5S,8S,11S,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]amino]-4-methylsulfinyl-1-oxobutan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

965.45685 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.46413 304.5
[M+Na]+ 988.44607 308.0
[M-H]- 964.44957 297.6
[M+NH4]+ 983.49067 303.2
[M+K]+ 1004.4200 285.2
[M+H-H2O]+ 948.45411 277.8
[M+HCOO]- 1010.4551 303.4
[M+CH3COO]- 1024.4707 305.7
[M+Na-2H]- 986.43152 317.7
[M]+ 965.45630 323.8
[M]- 965.45740 323.8
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

No patent data available for this compound.