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]+ 1328.8803 353.6
[M+Na]+ 1350.8622 354.2
[M-H]- 1326.8657 339.8
[M+NH4]+ 1345.9068 347.8
[M+K]+ 1366.8362 323.5
[M+H-H2O]+ 1310.8703 326.6
[M+HCOO]- 1372.8712 347.1
[M+CH3COO]- 1386.8869 347.8
[M+Na-2H]- 1348.8477 352.2
[M]+ 1327.8725 356.2
[M]- 1327.8735 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.