CID 146684747

Nodulapeptin 915a

Structural Information

Molecular Formula
C44H65N7O10S2
SMILES
CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CCSC
InChI
InChI=1S/C44H65N7O10S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-62-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(46-39(32)54)24-27-63(5)61/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChIKey
RWDXZSMHFBIDLH-UHFFFAOYSA-N
Compound name
2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.42346 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.43074 292.4
[M+Na]+ 938.41268 298.9
[M-H]- 914.41618 286.2
[M+NH4]+ 933.45728 292.2
[M+K]+ 954.38662 275.1
[M+H-H2O]+ 898.42072 263.3
[M+HCOO]- 960.42166 292.6
[M+CH3COO]- 974.43731 295.0
[M+Na-2H]- 936.39813 304.7
[M]+ 915.42291 316.3
[M]- 915.42401 316.3
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.