CID 467273

Qua-n-cha-[psi]-p-i-nh-ibu

Structural Information

Molecular Formula
C38H58N7O7P
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1P(=O)(C(CC2CCCCC2)NC(=O)[C@@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)OC
InChI
InChI=1S/C38H58N7O7P/c1-6-25(4)34(38(50)40-23-24(2)3)44-37(49)31-17-12-20-45(31)53(51,52-5)33(21-26-13-8-7-9-14-26)43-36(48)30(22-32(39)46)42-35(47)29-19-18-27-15-10-11-16-28(27)41-29/h10-11,15-16,18-19,24-26,30-31,33-34H,6-9,12-14,17,20-23H2,1-5H3,(H2,39,46)(H,40,50)(H,42,47)(H,43,48)(H,44,49)/t25-,30+,31-,33?,34-,53?/m0/s1
InChIKey
ANEBMBMAIPMGRL-NKEALSIGSA-N
Compound name
(2R)-N-[2-cyclohexyl-1-[methoxy-[(2S)-2-[[(2S,3S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]phosphoryl]ethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.4135 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.42078 263.0
[M+Na]+ 778.40272 265.0
[M-H]- 754.40622 264.4
[M+NH4]+ 773.44732 265.3
[M+K]+ 794.37666 259.6
[M+H-H2O]+ 738.41076 240.0
[M+HCOO]- 800.41170 266.2
[M+CH3COO]- 814.42735 303.3
[M+Na-2H]- 776.38817 286.7
[M]+ 755.41295 294.3
[M]- 755.41405 294.3
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.