CID 73367

Dihydromycoplanecin a

Structural Information

Molecular Formula
C61H104N10O13
SMILES
CCC1C[C@H](N(C1)C(=O)[C@H](C(C)C)N(C)C(=O)C(CC)O)C(=O)N(C)[C@H]2[C@H](OC(=O)CNC(=O)[C@H](N(C(=O)[C@@H]3CCCN3C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C
InChI
InChI=1S/C61H104N10O13/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/h33-47,49-51,72H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)/t38?,39-,40?,41+,42+,43+,44-,45+,46+,47?,49+,50+,51+/m1/s1
InChIKey
FKXYYGSDGSWQIM-MCVTUQHGSA-N
Compound name
(2S)-4-ethyl-1-[(2S)-2-[2-hydroxybutanoyl(methyl)amino]-3-methylbutanoyl]-N-methyl-N-[(3S,6S,9S,15S,18S,19R,25R,28S)-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

3
References

1
Patents

1184.7784 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1185.7857 335.5
[M+Na]+ 1207.7676 335.0
[M-H]- 1183.7711 332.0
[M+NH4]+ 1202.8122 333.3
[M+K]+ 1223.7416 317.5
[M+H-H2O]+ 1167.7757 306.5
[M+HCOO]- 1229.7766 332.5
[M+CH3COO]- 1243.7923 333.7
[M+Na-2H]- 1205.7531 340.8
[M]+ 1184.7779 351.4
[M]- 1184.7789 351.4
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