CID 171990259

Noducyclamide a1

Structural Information

Molecular Formula
C58H93N11O15
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N3C[C@@H](C[C@H]3C(=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)NCC(=O)N1)CC(C)C)C(C)(C)O)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)O)O)CCC(=O)N
InChI
InChI=1S/C58H93N11O15/c1-10-11-12-13-14-15-35-25-46(74)62-39(20-21-45(59)73)56(82)69-30-38(72)27-44(69)57(83)68-29-37(71)26-43(68)53(79)64-42(24-34-16-18-36(70)19-17-34)51(77)63-41(23-32(4)5)52(78)66-48(33(6)7)54(80)67-49(58(8,9)84)55(81)65-40(22-31(2)3)50(76)60-28-47(75)61-35/h16-19,31-33,35,37-44,48-49,70-72,84H,10-15,20-30H2,1-9H3,(H2,59,73)(H,60,76)(H,61,75)(H,62,74)(H,63,77)(H,64,79)(H,65,81)(H,66,78)(H,67,80)/t35-,37-,38-,39+,40+,41-,42+,43+,44+,48+,49+/m1/s1
InChIKey
CJLCTYBXYUQFER-ASQMPINGSA-N
Compound name
3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S,36R)-13-heptyl-5,36-dihydroxy-31-[(4-hydroxyphenyl)methyl]-22-(2-hydroxypropan-2-yl)-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-25-propan-2-yl-1,7,10,14,17,20,23,26,29,32-decazatricyclo[32.3.0.03,7]heptatriacontan-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1183.6853 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.6926 314.9
[M+Na]+ 1206.6745 315.7
[M-H]- 1182.6780 302.1
[M+NH4]+ 1201.7191 309.5
[M+K]+ 1222.6485 296.0
[M+H-H2O]+ 1166.6826 281.7
[M+HCOO]- 1228.6835 309.3
[M+CH3COO]- 1242.6992 311.1
[M+Na-2H]- 1204.6600 309.2
[M]+ 1183.6848 313.6
[M]- 1183.6858 313.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.