CID 139585254

Lobocyclamide b

Structural Information

Molecular Formula
C65H115N13O20
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)NC(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(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(C)C)O)[C@@H](C)O)[C@H](CO)O)C(C)CC)C)CCC(=O)N)[C@H](C(C)C)O)C)[C@H](C(C)C)O)C(C)C
InChI
InChI=1S/C65H115N13O20/c1-16-18-19-20-21-22-38-26-45(85)71-46(31(5)6)58(91)76-50(53(86)32(7)8)61(94)67-35(12)55(88)75-51(54(87)33(9)10)62(95)69-40(23-24-44(66)84)64(97)77(15)52(34(11)17-2)63(96)74-49(43(83)29-79)60(93)73-48(37(14)81)65(98)78-28-39(82)27-42(78)57(90)70-41(25-30(3)4)56(89)72-47(36(13)80)59(92)68-38/h30-43,46-54,79-83,86-87H,16-29H2,1-15H3,(H2,66,84)(H,67,94)(H,68,92)(H,69,95)(H,70,90)(H,71,85)(H,72,89)(H,73,93)(H,74,96)(H,75,88)(H,76,91)/t34?,35-,36+,37+,38+,39+,40+,41+,42-,43-,46-,47-,48-,49+,50?,51+,52-,53-,54-/m0/s1
InChIKey
HUGDRGVGWFSHET-WJFFKZKPSA-N
Compound name
3-[(3S,6R,9S,12R,15R,18S,24S,28R,31S,34R,37S,39R)-9-butan-2-yl-6-[(1R)-1,2-dihydroxyethyl]-28-heptyl-39-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10,18-dimethyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1397.8381 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1398.8454 341.8
[M+Na]+ 1420.8273 337.0
[M-H]- 1396.8308 332.0
[M+NH4]+ 1415.8719 334.8
[M+K]+ 1436.8013 314.6
[M+H-H2O]+ 1380.8354 307.6
[M+HCOO]- 1442.8363 333.8
[M+CH3COO]- 1456.8520 334.7
[M+Na-2H]- 1418.8128 342.6
[M]+ 1397.8376 335.4
[M]- 1397.8386 335.4
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.