CID 44583745

Malevamide a

Structural Information

Molecular Formula
C54H80N8O10
SMILES
CCCCC(C)C(=O)N1CCC[C@H]1C(=O)N(C)C(CC2=CC=CC=C2)C(=O)NCC(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)C(CC3=CC=CC=C3)C(=O)N4CCC[C@@H]4C(=O)OC
InChI
InChI=1S/C54H80N8O10/c1-11-13-22-37(6)51(68)61-29-20-27-40(61)52(69)59(8)42(31-38-23-16-14-17-24-38)48(65)55-34-45(64)60(9)47(35(3)4)50(67)57-46(36(5)12-2)49(66)56-33-44(63)58(7)43(32-39-25-18-15-19-26-39)53(70)62-30-21-28-41(62)54(71)72-10/h14-19,23-26,35-37,40-43,46-47H,11-13,20-22,27-34H2,1-10H3,(H,55,65)(H,56,66)(H,57,67)/t36-,37?,40-,41+,42?,43?,46-,47+/m0/s1
InChIKey
SBBWNCCDZGYIDQ-ZDQPJKKJSA-N
Compound name
methyl (2R)-1-[2-[methyl-[2-[[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[2-[[2-[methyl-[(2S)-1-(2-methylhexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1000.59973 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.6070 312.4
[M+Na]+ 1023.5889 311.9
[M-H]- 999.59245 321.6
[M+NH4]+ 1018.6336 316.3
[M+K]+ 1039.5629 305.4
[M+H-H2O]+ 983.59699 286.7
[M+HCOO]- 1045.5979 315.6
[M+CH3COO]- 1059.6136 346.6
[M+Na-2H]- 1021.5744 343.4
[M]+ 1000.5992 361.4
[M]- 1000.6003 361.4
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