CID 166630778

Portobelamide b

Structural Information

Molecular Formula
C68H117N11O15
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=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)N([C@H](C(=O)N[C@H]([C@@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)C(C)C)C)CCCC#C)C(C)C)C)COC)C)C(C)C)COC)C)C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C68H117N11O15/c1-27-29-30-32-46-44(16)68(91)94-56(42(13)14)67(90)77(23)54(41(11)12)66(89)78(24)55(43(15)28-2)59(82)71-51(38(5)6)64(87)79-34-31-33-47(79)61(84)76(22)53(40(9)10)65(88)72(18)45(17)60(83)73(19)48(35-92-25)57(80)70-50(37(3)4)63(86)74(20)49(36-93-26)62(85)75(21)52(39(7)8)58(81)69-46/h1,37-56H,28-36H2,2-26H3,(H,69,81)(H,70,80)(H,71,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+/m0/s1
InChIKey
VRIISIYNWPTJHW-HRAYEEIUSA-N
Compound name
(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S,37S)-6-[(2S)-butan-2-yl]-22,28-bis(methoxymethyl)-7,10,15,20,23,29,31,32,35-nonamethyl-16-pent-4-ynyl-3,9,12,19,25,34-hexa(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,18,21,24,27,30,33,36-dodecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1327.873 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1328.880276 353.6
[M+Na]+ 1350.862218 354.2
[M-H]- 1326.865724 339.8
[M+NH4]+ 1345.906823 347.8
[M+K]+ 1366.836158 323.5
[M+H-H2O]+ 1310.870260 326.6
[M+HCOO]- 1372.871201 347.1
[M+CH3COO]- 1386.886851 347.8
[M+Na-2H]- 1348.847666 352.2
[M]+ 1327.87245142 356.2
[M]- 1327.87354858 356.2
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.