CID 3067269

Mycoplanecin b

Structural Information

Molecular Formula
C60H100N10O13
SMILES
CCC(=O)C(=O)N(C)C(C(C)C)C(=O)N1CC(CC1C(=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)C
InChI
InChI=1S/C60H100N10O13/c1-19-46(71)58(80)66(17)49(36(10)11)60(82)70-31-38(13)28-45(70)57(79)67(18)50-39(14)83-47(72)29-61-51(73)43(26-34(6)7)64(15)56(78)42-21-20-24-68(42)59(81)48(35(8)9)65(16)54(76)40(23-22-32(2)3)62-52(74)44-27-37(12)30-69(44)55(77)41(25-33(4)5)63-53(50)75/h32-45,48-50H,19-31H2,1-18H3,(H,61,73)(H,62,74)(H,63,75)
InChIKey
JIGXVESWGUAPCN-UHFFFAOYSA-N
Compound name
N,4-dimethyl-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

0
References

3
Patents

1168.7472 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1169.7545 345.0
[M+Na]+ 1191.7364 351.1
[M+NH4]+ 1186.7810 350.0
[M+K]+ 1207.7104 348.2
[M-H]- 1167.7399 345.8
[M+Na-2H]- 1189.7219 356.4
[M]+ 1168.7467 349.5
[M]- 1168.7477 349.5
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