CID 56603758

Chap31

Structural Information

Molecular Formula
C29H45N5O7
SMILES
CC[C@@H](C)[C@@H](C=O)NC(=O)[C@@H](CC1=CC=C(C=C1)OC)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)C2CCCN2
InChI
InChI=1S/C29H45N5O7/c1-4-19(2)25(18-35)33-29(39)24(17-20-12-14-21(41-3)15-13-20)32-28(38)23(9-6-5-7-11-26(36)34-40)31-27(37)22-10-8-16-30-22/h12-15,18-19,22-25,30,40H,4-11,16-17H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)/t19-,22?,23+,24-,25-/m1/s1
InChIKey
NTGGUMOPMBIWTJ-UIKXIZPHSA-N
Compound name
(2S)-N'-hydroxy-N-[(2R)-3-(4-methoxyphenyl)-1-[[(2S,3R)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(pyrrolidine-2-carbonylamino)octanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

575.3319 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.33918 237.7
[M+Na]+ 598.32112 230.0
[M-H]- 574.32462 237.5
[M+NH4]+ 593.36572 238.3
[M+K]+ 614.29506 230.3
[M+H-H2O]+ 558.32916 227.4
[M+HCOO]- 620.33010 249.3
[M+CH3COO]- 634.34575 262.7
[M+Na-2H]- 596.30657 227.8
[M]+ 575.33135 235.4
[M]- 575.33245 235.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe