CID 131463

Org 31433

Structural Information

Molecular Formula
C50H75N9O10S
SMILES
CCCCCC(CCCC)OC(=O)C(C[C@@H](C(=O)N[C@@H](CC1C=NC=N1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC)N)S(=O)C
InChI
InChI=1S/C50H75N9O10S/c1-5-8-12-24-36(23-9-6-2)69-50(67)43(70(4)68)30-41(56-44(60)37(52)7-3)48(64)58-40(29-35-31-53-32-54-35)47(63)57-39(27-33-19-13-10-14-20-33)46(62)55-38(25-17-18-26-51)45(61)59-42(49(65)66)28-34-21-15-11-16-22-34/h10-11,13-16,19-22,31-32,35-43H,5-9,12,17-18,23-30,51-52H2,1-4H3,(H,55,62)(H,56,60)(H,57,63)(H,58,64)(H,59,61)(H,65,66)/t35?,36?,37?,38-,39+,40+,41+,42+,43?,70?/m1/s1
InChIKey
WRSKQNYFHKIVPM-LDOUIJQZSA-N
Compound name
(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-aminobutanoylamino)-5-decan-5-yloxy-4-methylsulfinyl-5-oxopentanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

993.53577 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.54305 312.2
[M+Na]+ 1016.5250 312.8
[M-H]- 992.52849 318.0
[M+NH4]+ 1011.5696 315.7
[M+K]+ 1032.4989 306.3
[M+H-H2O]+ 976.53303 287.1
[M+HCOO]- 1038.5340 314.9
[M+CH3COO]- 1052.5496 316.5
[M+Na-2H]- 1014.5104 344.4
[M]+ 993.53522 361.3
[M]- 993.53632 361.3
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

patents stripe