CID 6441696

Antibiotic a 3302b

Structural Information

Molecular Formula
C42H57N7O9
SMILES
C/C=C/1\C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C)C
InChI
InChI=1S/C42H57N7O9/c1-9-30-42(57)58-26(7)35(41(56)48-34(24(4)5)40(55)43-25(6)36(51)45-30)49-39(54)33(22-29-18-14-11-15-19-29)47-37(52)31(20-23(2)3)46-38(53)32(44-27(8)50)21-28-16-12-10-13-17-28/h9-19,23-26,31-35H,20-22H2,1-8H3,(H,43,55)(H,44,50)(H,45,51)(H,46,53)(H,47,52)(H,48,56)(H,49,54)/b30-9+
InChIKey
SGGJJTTZBRPIKP-OOEWDAAOSA-N
Compound name
2-[(2-acetamido-3-phenylpropanoyl)amino]-N-[1-[[(3E)-3-ethylidene-6,13-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

803.42175 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.42903 301.2
[M+Na]+ 826.41097 302.4
[M-H]- 802.41447 299.0
[M+NH4]+ 821.45557 301.0
[M+K]+ 842.38491 284.7
[M+H-H2O]+ 786.41901 272.7
[M+HCOO]- 848.41995 301.2
[M+CH3COO]- 862.43560 305.5
[M+Na-2H]- 824.39642 323.3
[M]+ 803.42120 329.2
[M]- 803.42230 329.2
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.