CID 469666

Chembl324601

Structural Information

Molecular Formula
C37H58N6O7
SMILES
CCN(CC)C1=CC=C(C=C1)CN(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)[C@H](C(C)(C)C)NC(=O)OC
InChI
InChI=1S/C37H58N6O7/c1-11-42(12-2)27-20-18-26(19-21-27)23-43(41-33(46)31(37(6,7)8)40-35(48)50-10)24-29(44)28(22-25-16-14-13-15-17-25)38-32(45)30(36(3,4)5)39-34(47)49-9/h13-21,28-31,44H,11-12,22-24H2,1-10H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)/t28-,29-,30+,31+/m0/s1
InChIKey
SPPMTEJXQLLCOE-SYQUUIDJSA-N
Compound name
methyl N-[(2S)-1-[2-[[4-(diethylamino)phenyl]methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.4367 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.44398 238.1
[M+Na]+ 721.42592 258.1
[M-H]- 697.42942 257.9
[M+NH4]+ 716.47052 255.4
[M+K]+ 737.39986 252.1
[M+H-H2O]+ 681.43396 239.3
[M+HCOO]- 743.43490 230.4
[M+CH3COO]- 757.45055 297.8
[M+Na-2H]- 719.41137 293.2
[M]+ 698.43615 231.5
[M]- 698.43725 231.5
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.