CID 506697

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n-[(1r)-1-(diphenoxyphosphinyl)propyl]-4-(2-naphthalenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C46H53N6O8P
SMILES
CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CC4=CC=CC=C4C=C3)P(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6
InChI
InChI=1S/C46H53N6O8P/c1-6-40(61(57,59-35-17-9-7-10-18-35)60-36-19-11-8-12-20-36)49-44(54)39-26-37(58-29-32-21-22-33-15-13-14-16-34(33)25-32)28-52(39)46(56)42(31(4)5)51-45(55)41(30(2)3)50-43(53)38-27-47-23-24-48-38/h7-25,27,30-31,37,39-42H,6,26,28-29H2,1-5H3,(H,49,54)(H,50,53)(H,51,55)/t37-,39+,40-,41+,42+/m1/s1
InChIKey
MGBXOYCMNLQGGM-IPCCRVIKSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(1R)-1-diphenoxyphosphorylpropyl]carbamoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.3663 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.37358 266.9
[M+Na]+ 871.35552 274.2
[M-H]- 847.35902 270.2
[M+NH4]+ 866.40012 271.0
[M+K]+ 887.32946 261.6
[M+H-H2O]+ 831.36356 242.6
[M+HCOO]- 893.36450 271.8
[M+CH3COO]- 907.38015 309.3
[M+Na-2H]- 869.34097 284.3
[M]+ 848.36575 305.1
[M]- 848.36685 305.1
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

No patent data available for this compound.