CID 146684901

Nodulapeptin 915b

Structural Information

Molecular Formula
C47H61N7O12
SMILES
CC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)COC(=O)C)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C47H61N7O12/c1-28(2)40-44(61)49-36(23-17-30-13-19-33(56)20-14-30)45(62)54(4)39(24-18-31-15-21-34(57)22-16-31)43(60)50-38(27-66-29(3)55)41(58)48-25-9-8-12-35(42(59)53-40)51-47(65)52-37(46(63)64)26-32-10-6-5-7-11-32/h5-7,10-11,13-16,19-22,28,35-40,56-57H,8-9,12,17-18,23-27H2,1-4H3,(H,48,58)(H,49,61)(H,50,60)(H,53,59)(H,63,64)(H2,51,52,65)
InChIKey
AEXNDRMQVGNACP-UHFFFAOYSA-N
Compound name
2-[[3-(acetyloxymethyl)-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.4378 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.44508 294.6
[M+Na]+ 938.42702 298.0
[M-H]- 914.43052 287.7
[M+NH4]+ 933.47162 292.7
[M+K]+ 954.40096 275.5
[M+H-H2O]+ 898.43506 261.8
[M+HCOO]- 960.43600 293.1
[M+CH3COO]- 974.45165 295.6
[M+Na-2H]- 936.41247 306.1
[M]+ 915.43725 311.4
[M]- 915.43835 311.4
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.