CID 123894

63307-63-1

Structural Information

Molecular Formula
C30H40N6O6S
SMILES
CSCC[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C30H40N6O6S/c1-43-15-13-23(35-28(40)22(31)16-20-9-11-21(37)12-10-20)29(41)33-18-26(38)34-24(17-19-6-3-2-4-7-19)30(42)36-14-5-8-25(36)27(32)39/h2-4,6-7,9-12,22-25,37H,5,8,13-18,31H2,1H3,(H2,32,39)(H,33,41)(H,34,38)(H,35,40)/t22-,23+,24-,25-/m0/s1
InChIKey
UIRWGVLTPPSGEN-NDBXHCKUSA-N
Compound name
(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

23
Patents

612.273 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.28028 240.5
[M+Na]+ 635.26222 233.4
[M-H]- 611.26572 243.8
[M+NH4]+ 630.30682 238.8
[M+K]+ 651.23616 232.4
[M+H-H2O]+ 595.27026 230.2
[M+HCOO]- 657.27120 248.8
[M+CH3COO]- 671.28685 271.0
[M+Na-2H]- 633.24767 231.9
[M]+ 612.27245 237.0
[M]- 612.27355 237.0
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