CID 139585226

Malevamide c

Structural Information

Molecular Formula
C79H125N13O16
SMILES
CC[C@H](C)[C@H]1C(=O)NC(C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1C)CC(C)C)C(C)C)C)C)C)C)CC5=CC=CC=C5)C)COC)C)C(C)C)C)C)C(C)C)C)CCCC#C
InChI
InChI=1S/C79H125N13O16/c1-23-25-27-35-55-50(12)79(106)108-65(48(9)10)69(96)81-52(14)71(98)90-39-30-36-57(90)73(100)88(20)63(47(7)8)78(105)86(18)61(44-107-22)76(103)85(17)60(43-54-33-28-26-29-34-54)75(102)84(16)53(15)66(93)80-51(13)70(97)87(19)62(46(5)6)67(94)83-56(42-45(3)4)72(99)91-40-32-38-59(91)77(104)92-41-31-37-58(92)74(101)89(21)64(49(11)24-2)68(95)82-55/h1,26,28-29,33-34,45-53,55-65H,24-25,27,30-32,35-44H2,2-22H3,(H,80,93)(H,81,96)(H,82,95)(H,83,94)/t49-,50?,51-,52-,53+,55?,56-,57-,58-,59-,60-,61?,62-,63-,64-,65-/m0/s1
InChIKey
AJYHEKJFCQXDSB-PDLWVTQISA-N
Compound name
(1S,7S,10S,17S,20S,26S,29S,35S,38R,41S,44S,47S)-35-benzyl-10-[(2S)-butan-2-yl]-32-(methoxymethyl)-9,14,20,28,31,34,37,38,41,43-decamethyl-47-(2-methylpropyl)-13-pent-4-ynyl-17,29,44-tri(propan-2-yl)-16-oxa-3,9,12,19,22,28,31,34,37,40,43,46,49-tridecazatetracyclo[47.3.0.03,7.022,26]dopentacontane-2,8,11,15,18,21,27,30,33,36,39,42,45,48-tetradecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1511.9368 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1512.9441 344.9
[M+Na]+ 1534.9260 347.6
[M-H]- 1510.9295 330.7
[M+NH4]+ 1529.9706 339.9
[M+K]+ 1550.9000 322.9
[M+H-H2O]+ 1494.9341 317.7
[M+HCOO]- 1556.9350 339.1
[M+CH3COO]- 1570.9507 339.8
[M+Na-2H]- 1532.9115 337.5
[M]+ 1511.9363 347.9
[M]- 1511.9373 347.9
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.