CID 146684824

[mehph5] nodulapeptin b

Structural Information

Molecular Formula
C44H63N7O11S
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=CC=C3)COC(=O)C
InChI
InChI=1S/C44H63N7O11S/c1-6-28(2)37(43(58)59)50-44(60)49-32-19-13-14-25-45-38(53)35(27-62-29(3)52)48-41(56)36(23-21-31-17-11-8-12-18-31)51(4)42(57)34(22-20-30-15-9-7-10-16-30)47-40(55)33(46-39(32)54)24-26-63(5)61/h7-12,15-18,28,32-37H,6,13-14,19-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,58,59)(H2,49,50,60)
InChIKey
OJSBBUXEMSSZOX-UHFFFAOYSA-N
Compound name
2-[[3-(acetyloxymethyl)-7-methyl-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-6,9-bis(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

897.4306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.43788 293.6
[M+Na]+ 920.41982 297.4
[M-H]- 896.42332 287.1
[M+NH4]+ 915.46442 292.2
[M+K]+ 936.39376 273.7
[M+H-H2O]+ 880.42786 262.1
[M+HCOO]- 942.42880 292.6
[M+CH3COO]- 956.44445 295.0
[M+Na-2H]- 918.40527 305.0
[M]+ 897.43005 313.6
[M]- 897.43115 313.6
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.