CID 146683631

Maedamide

Structural Information

Molecular Formula
C51H74N6O12
SMILES
CC[C@@H](C)[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCCC2C(=O)OC)NC(=O)C[C@@H]([C@@H](CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)O)O
InChI
InChI=1S/C51H74N6O12/c1-9-32(5)43(47(63)52-30-42(60)55(7)39(28-35-21-15-12-16-22-35)48(64)57-26-18-24-38(57)50(66)68-8)54-41(59)29-40(58)36(27-34-19-13-11-14-20-34)53-46(62)37-23-17-25-56(37)49(65)45(33(6)10-2)69-51(67)44(61)31(3)4/h11-16,19-22,31-33,36-40,43-45,58,61H,9-10,17-18,23-30H2,1-8H3,(H,52,63)(H,53,62)(H,54,59)/t32-,33+,36-,37?,38?,39+,40+,43-,44+,45-/m1/s1
InChIKey
YOPVXOUHYSYHKL-JBYGUWGWSA-N
Compound name
methyl 1-[(2S)-2-[[2-[[(2R,3R)-2-[[(3S,4R)-3-hydroxy-4-[[1-[(2R,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.5365 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.54378 296.9
[M+Na]+ 985.52572 296.2
[M-H]- 961.52922 305.2
[M+NH4]+ 980.57032 300.2
[M+K]+ 1001.4997 290.4
[M+H-H2O]+ 945.53376 271.2
[M+HCOO]- 1007.5347 300.0
[M+CH3COO]- 1021.5504 302.1
[M+Na-2H]- 983.51117 324.0
[M]+ 962.53595 339.5
[M]- 962.53705 339.5
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.