CID 13313211

Mycoplanecin d

Structural Information

Molecular Formula
C62H104N10O13
SMILES
CCCC1CC(N(C1)C(=O)C(C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C
InChI
InChI=1S/C62H104N10O13/c1-19-22-41-30-47(72(33-41)62(84)51(38(11)12)68(17)60(82)48(73)20-2)59(81)69(18)52-40(14)85-49(74)31-63-53(75)45(28-36(7)8)66(15)58(80)44-23-21-26-70(44)61(83)50(37(9)10)67(16)56(78)42(25-24-34(3)4)64-54(76)46-29-39(13)32-71(46)57(79)43(27-35(5)6)65-55(52)77/h34-47,50-52H,19-33H2,1-18H3,(H,63,75)(H,64,76)(H,65,77)
InChIKey
HRDISPWDYCZRCY-UHFFFAOYSA-N
Compound name
N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]-4-propyl-N-[4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-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

0
Patents

1196.7784 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.7857 336.0
[M+Na]+ 1219.7676 335.7
[M-H]- 1195.7711 332.8
[M+NH4]+ 1214.8122 333.9
[M+K]+ 1235.7416 317.4
[M+H-H2O]+ 1179.7757 307.2
[M+HCOO]- 1241.7766 333.2
[M+CH3COO]- 1255.7923 334.3
[M+Na-2H]- 1217.7531 341.4
[M]+ 1196.7779 352.3
[M]- 1196.7789 352.3
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.