CID 137433038

Anrikefon

Structural Information

Molecular Formula
C39H57N7O5
SMILES
CC(C)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N1CCC2(CC1)CN(C2)C(=O)C)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C39H57N7O5/c1-27(2)22-33(36(49)42-32(16-10-11-19-40)38(51)45-20-17-39(18-21-45)25-46(26-39)28(3)47)44-37(50)34(24-30-14-8-5-9-15-30)43-35(48)31(41)23-29-12-6-4-7-13-29/h4-9,12-15,27,31-34H,10-11,16-26,40-41H2,1-3H3,(H,42,49)(H,43,48)(H,44,50)/t31-,32-,33-,34-/m1/s1
InChIKey
VWXDZAZSCZVCPV-YFRBGRBWSA-N
Compound name
(2R)-N-[(2R)-1-(2-acetyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-amino-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

703.44214 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.44942 284.0
[M+Na]+ 726.43136 270.3
[M-H]- 702.43486 285.8
[M+NH4]+ 721.47596 270.8
[M+K]+ 742.40530 275.3
[M+H-H2O]+ 686.43940 264.1
[M+HCOO]- 748.44034 287.2
[M+CH3COO]- 762.45599 293.1
[M+Na-2H]- 724.41681 270.7
[M]+ 703.44159 283.8
[M]- 703.44269 283.8
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