CID 166636522

Portobelamide a

Structural Information

Molecular Formula
C61H104N10O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C)COC)C(C)C)C)CC(C)C)C)C(C)C)COC)C)C)C)C(C)C)CCCC#C
InChI
InChI=1S/C61H104N10O14/c1-23-24-25-27-41-39(14)61(82)85-50(38(12)13)54(75)65-46(34(4)5)59(80)68(18)45(32-84-22)51(72)64-47(35(6)7)60(81)71-29-26-28-43(71)57(78)67(17)44(30-33(2)3)58(79)70(20)49(37(10)11)53(74)63-42(31-83-21)56(77)66(16)40(15)55(76)69(19)48(36(8)9)52(73)62-41/h1,33-50H,24-32H2,2-22H3,(H,62,73)(H,63,74)(H,64,72)(H,65,75)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1
InChIKey
HLWUZSDGXDQYFA-MWPQZYGSSA-N
Compound name
(3S,6S,9S,12R,15S,16S,19S,22S,25S,28S,31S,34S)-6,25-bis(methoxymethyl)-7,15,20,22,23,29,32-heptamethyl-31-(2-methylpropyl)-16-pent-4-ynyl-3,9,12,19,28-penta(propan-2-yl)-13-oxa-1,4,7,10,17,20,23,26,29,32-decazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,18,21,24,27,30,33-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1200.7733 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.780576 340.8
[M+Na]+ 1223.762518 340.9
[M-H]- 1199.766024 325.8
[M+NH4]+ 1218.807123 334.7
[M+K]+ 1239.736458 312.3
[M+H-H2O]+ 1183.770560 313.2
[M+HCOO]- 1245.771501 334.3
[M+CH3COO]- 1259.787151 335.4
[M+Na-2H]- 1221.747966 338.5
[M]+ 1200.77275142 342.0
[M]- 1200.77384858 342.0
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.