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]+ 1201.7806 340.8
[M+Na]+ 1223.7625 340.9
[M-H]- 1199.7660 325.8
[M+NH4]+ 1218.8071 334.7
[M+K]+ 1239.7365 312.3
[M+H-H2O]+ 1183.7706 313.2
[M+HCOO]- 1245.7715 334.3
[M+CH3COO]- 1259.7872 335.4
[M+Na-2H]- 1221.7480 338.5
[M]+ 1200.7728 342.0
[M]- 1200.7738 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.