CID 16083535

Largamide b

Structural Information

Molecular Formula
C46H61N7O13
SMILES
C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)C=C(C)C)C)CCCC3=CC=C(C=C3)O)CCC(=O)O
InChI
InChI=1S/C46H61N7O13/c1-8-32-41(60)49-33(20-21-37(57)58)42(61)50-34(11-9-10-28-12-16-30(54)17-13-28)46(65)66-27(7)39(45(64)47-26(6)40(59)48-32)53-43(62)35(23-29-14-18-31(55)19-15-29)51-44(63)38(25(4)5)52-36(56)22-24(2)3/h8,12-19,22,25-27,33-35,38-39,54-55H,9-11,20-21,23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,56)(H,53,62)(H,57,58)/b32-8-/t26-,27+,33+,34-,35-,38-,39-/m0/s1
InChIKey
DEWDCJOBKUWRLJ-XZRXEPBESA-N
Compound name
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(3-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

919.43274 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.44002 306.2
[M+Na]+ 942.42196 306.2
[M-H]- 918.42546 302.3
[M+NH4]+ 937.46656 304.6
[M+K]+ 958.39590 287.2
[M+H-H2O]+ 902.43000 277.2
[M+HCOO]- 964.43094 304.7
[M+CH3COO]- 978.44659 306.9
[M+Na-2H]- 940.40741 324.8
[M]+ 919.43219 325.0
[M]- 919.43329 325.0
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.