CID 16083539

Largamide a

Structural Information

Molecular Formula
C41H59N7O12
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)CC(C)C)CCC(=O)O
InChI
InChI=1S/C41H59N7O12/c1-10-27-36(54)44-28(15-16-32(51)52)37(55)46-30(17-20(2)3)41(59)60-24(9)34(40(58)42-23(8)35(53)43-27)48-38(56)29(19-25-11-13-26(49)14-12-25)45-39(57)33(22(6)7)47-31(50)18-21(4)5/h10-14,18,20,22-24,28-30,33-34,49H,15-17,19H2,1-9H3,(H,42,58)(H,43,53)(H,44,54)(H,45,57)(H,46,55)(H,47,50)(H,48,56)(H,51,52)/b27-10-/t23-,24+,28+,29-,30-,33-,34-/m0/s1
InChIKey
HSCXMUJDRPVQBX-JCYRPJTLSA-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]-12,16-dimethyl-3-(2-methylpropyl)-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

1
Patents

841.4222 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.42948 296.3
[M+Na]+ 864.41142 294.9
[M-H]- 840.41492 291.9
[M+NH4]+ 859.45602 294.2
[M+K]+ 880.38536 276.3
[M+H-H2O]+ 824.41946 268.2
[M+HCOO]- 886.42040 294.5
[M+CH3COO]- 900.43605 297.0
[M+Na-2H]- 862.39687 314.8
[M]+ 841.42165 313.8
[M]- 841.42275 313.8
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

patents stripe