CID 3067268

Mycoplanecin c

Structural Information

Molecular Formula
C62H104N10O13
SMILES
CCCCCC1C(=O)NCC(=O)OC(C(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)N(C(C(=O)N3CCCC3C(=O)N1C)C(C)C)C)CCC(C)C)C)CC(C)C)N(C)C(=O)C4CC(CN4C(=O)C(C(C)C)N(C)C(=O)C(=O)CC)CC)C
InChI
InChI=1S/C62H104N10O13/c1-18-21-22-24-44-53(75)63-32-49(74)85-40(13)52(69(17)59(81)47-31-41(19-2)34-72(47)62(84)51(38(10)11)68(16)60(82)48(73)20-3)55(77)65-43(29-36(6)7)57(79)71-33-39(12)30-46(71)54(76)64-42(27-26-35(4)5)56(78)67(15)50(37(8)9)61(83)70-28-23-25-45(70)58(80)66(44)14/h35-47,50-52H,18-34H2,1-17H3,(H,63,75)(H,64,76)(H,65,77)
InChIKey
NDWOINLWKNMGFD-UHFFFAOYSA-N
Compound name
4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]-N-[4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-25-pentyl-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1196.7784 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.7857 335.8
[M+Na]+ 1219.7676 335.6
[M-H]- 1195.7711 331.8
[M+NH4]+ 1214.8122 333.5
[M+K]+ 1235.7416 317.4
[M+H-H2O]+ 1179.7757 307.0
[M+HCOO]- 1241.7766 332.7
[M+CH3COO]- 1255.7923 333.9
[M+Na-2H]- 1217.7531 340.3
[M]+ 1196.7779 350.3
[M]- 1196.7789 350.3
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

patents stripe