CID 171990321

Wenchangamide a

Structural Information

Molecular Formula
C64H106N8O14
SMILES
CCCC(CC(C)CC(CC(C)CC(CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)CO)O)O)O
InChI
InChI=1S/C64H106N8O14/c1-14-19-47(75)30-41(7)31-48(76)32-42(8)33-49(77)36-57(79)67-51(28-39(3)4)63(84)72(12)58(43(9)15-2)61(82)69-53(38-74)59(80)68-52(29-40(5)6)62(83)71(11)55(35-44-20-17-16-18-21-44)64(85)70(10)54(26-27-56(65)78)60(81)66-46(37-73)34-45-22-24-50(86-13)25-23-45/h16-18,20-25,39-43,46-49,51-55,58,73-77H,14-15,19,26-38H2,1-13H3,(H2,65,78)(H,66,81)(H,67,79)(H,68,80)(H,69,82)/t41?,42?,43-,46-,47?,48?,49?,51-,52+,53+,54-,55-,58+/m0/s1
InChIKey
IPVHWJLBRMLVOH-LHDNBOHZSA-N
Compound name
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R,3S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[(3,7,11-trihydroxy-5,9-dimethyltetradecanoyl)amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1210.7828 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.7901 359.1
[M+Na]+ 1233.7720 352.7
[M-H]- 1209.7755 371.7
[M+NH4]+ 1228.8166 361.4
[M+K]+ 1249.7460 344.2
[M+H-H2O]+ 1193.7801 332.1
[M+HCOO]- 1255.7810 359.6
[M+CH3COO]- 1269.7967 359.9
[M+Na-2H]- 1231.7575 404.4
[M]+ 1210.7823 402.8
[M]- 1210.7833 402.8
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.