CID 5464184

Metkephamid

Structural Information

Molecular Formula
C29H40N6O6S
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)/t18-,22+,23+,24+/m1/s1
InChIKey
FWDIKROEWJOQIQ-JMBSJVKXSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-4-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

532
Patents

600.273 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.28028 244.0
[M+Na]+ 623.26222 236.5
[M-H]- 599.26572 246.0
[M+NH4]+ 618.30682 242.5
[M+K]+ 639.23616 237.6
[M+H-H2O]+ 583.27026 232.7
[M+HCOO]- 645.27120 254.4
[M+CH3COO]- 659.28685 276.2
[M+Na-2H]- 621.24767 235.1
[M]+ 600.27245 242.8
[M]- 600.27355 242.8
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

patents stripe