CID 139587936

Lobocyclamide c

Structural Information

Molecular Formula
C63H111N13O20
SMILES
CCCCC[C@@H]1CC(=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(=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/C63H111N13O20/c1-16-18-19-20-36-24-43(83)69-44(29(5)6)56(89)74-48(51(84)30(7)8)59(92)65-33(12)53(86)73-49(52(85)31(9)10)60(93)67-38(21-22-42(64)82)62(95)75(15)50(32(11)17-2)61(94)72-47(41(81)27-77)58(91)71-46(35(14)79)63(96)76-26-37(80)25-40(76)55(88)68-39(23-28(3)4)54(87)70-45(34(13)78)57(90)66-36/h28-41,44-52,77-81,84-85H,16-27H2,1-15H3,(H2,64,82)(H,65,92)(H,66,90)(H,67,93)(H,68,88)(H,69,83)(H,70,87)(H,71,91)(H,72,94)(H,73,86)(H,74,89)/t32?,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46-,47+,48+,49+,50-,51-,52-/m0/s1
InChIKey
IEELHQHOEPWJSV-XSAXUJGHSA-N
Compound name
3-[(3S,6R,9S,12R,15R,18S,21R,24S,28R,31S,34R,37S,39R)-9-butan-2-yl-6-[(1R)-1,2-dihydroxyethyl]-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-28-pentyl-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

1
References

0
Patents

1369.8069 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1370.8142 337.8
[M+Na]+ 1392.7961 333.0
[M-H]- 1368.7996 328.0
[M+NH4]+ 1387.8407 330.8
[M+K]+ 1408.7701 310.7
[M+H-H2O]+ 1352.8042 303.7
[M+HCOO]- 1414.8051 329.9
[M+CH3COO]- 1428.8208 330.9
[M+Na-2H]- 1390.7816 338.4
[M]+ 1369.8064 331.6
[M]- 1369.8074 331.6
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.