CID 21603460

Malevamide b

Structural Information

Molecular Formula
C76H124N12O14
SMILES
CCCC1C(C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N(C(C(=O)N2CCC[C@H]2C(=O)N(C(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N(C(C(=O)N4CCC[C@H]4C(=O)N([C@H](C(=O)N1)CC5=CC=CC=C5)C)C(C)C)C)[C@@H](C)CC)C(C)C)C)C(C)C)C)C(C)C)C)C(C)C)C)C)C(C)C)C
InChI
InChI=1S/C76H124N12O14/c1-24-32-52-49(16)76(101)102-63(47(13)14)75(100)80(18)50(17)64(89)78-57(42(3)4)70(95)84(22)60(44(7)8)72(97)85(23)62(46(11)12)74(99)88-40-31-37-55(88)68(93)82(20)59(43(5)6)66(91)79-58(48(15)25-2)71(96)86-38-29-36-54(86)69(94)83(21)61(45(9)10)73(98)87-39-30-35-53(87)67(92)81(19)56(65(90)77-52)41-51-33-27-26-28-34-51/h26-28,33-34,42-50,52-63H,24-25,29-32,35-41H2,1-23H3,(H,77,90)(H,78,89)(H,79,91)/t48-,49?,50-,52?,53-,54-,55-,56-,57-,58-,59?,60?,61?,62?,63+/m0/s1
InChIKey
IJCFPNODXKAIPP-DBABXTLQSA-N
Compound name
(6S,12S,18S,30S,33S,36R,43S,46S)-43-benzyl-12-[(2S)-butan-2-yl]-4,16,25,28,33,34,39,44-octamethyl-3,15,24,27,30,36-hexa(propan-2-yl)-40-propyl-37-oxa-1,4,10,13,16,22,25,28,31,34,41,44-dodecazatetracyclo[44.3.0.06,10.018,22]nonatetracontane-2,5,11,14,17,23,26,29,32,35,38,42,45-tridecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

1428.936 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1429.9433 338.9
[M+Na]+ 1451.9252 343.2
[M-H]- 1427.9287 331.2
[M+NH4]+ 1446.9698 336.2
[M+K]+ 1467.8992 316.9
[M+H-H2O]+ 1411.9333 310.3
[M+HCOO]- 1473.9342 335.5
[M+CH3COO]- 1487.9499 336.4
[M+Na-2H]- 1449.9107 335.4
[M]+ 1428.9355 349.3
[M]- 1428.9365 349.3
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

patents stripe