CID 132505928

Izenamide a

Structural Information

Molecular Formula
C43H69N5O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)O)O
InChI
InChI=1S/C43H69N5O11/c1-12-27(8)35(46-34(50)23-33(49)30(21-24(2)3)45-39(53)37(26(6)7)59-43(57)36(51)25(4)5)38(52)44-28(9)40(54)47(10)32(22-29-17-14-13-15-18-29)41(55)48-20-16-19-31(48)42(56)58-11/h13-15,17-18,24-28,30-33,35-37,49,51H,12,16,19-23H2,1-11H3,(H,44,52)(H,45,53)(H,46,50)/t27-,28-,30-,31-,32+,33-,35-,36-,37+/m0/s1
InChIKey
LTKVRJFDYIZQCP-ALAILQQQSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

831.4993 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.50658 279.0
[M+Na]+ 854.48852 277.5
[M-H]- 830.49202 287.4
[M+NH4]+ 849.53312 282.4
[M+K]+ 870.46246 269.5
[M+H-H2O]+ 814.49656 256.1
[M+HCOO]- 876.49750 282.7
[M+CH3COO]- 890.51315 313.1
[M+Na-2H]- 852.47397 311.9
[M]+ 831.49875 322.4
[M]- 831.49985 322.4
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

No patent data available for this compound.