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

2
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

patents stripe