CID 197207

Mycoplanecin a

Structural Information

Molecular Formula
C61H102N10O13
SMILES
CCC1CC(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/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)
InChIKey
ICFLLAYTOVAMGO-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)-15,25-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

4
References

2
Patents

1182.7628 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.7701 333.8
[M+Na]+ 1205.7520 333.4
[M-H]- 1181.7555 330.6
[M+NH4]+ 1200.7966 331.7
[M+K]+ 1221.7260 315.3
[M+H-H2O]+ 1165.7601 305.0
[M+HCOO]- 1227.7610 331.0
[M+CH3COO]- 1241.7767 332.2
[M+Na-2H]- 1203.7375 339.0
[M]+ 1182.7623 350.0
[M]- 1182.7633 350.0
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

patents stripe