CID 5486712

Dalce

Structural Information

Molecular Formula
C32H44N6O8S
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C32H44N6O8S/c1-18(2)13-24(30(43)38-26(17-47)32(45)46)37-31(44)25(15-20-7-5-4-6-8-20)36-27(40)16-34-28(41)19(3)35-29(42)23(33)14-21-9-11-22(39)12-10-21/h4-12,18-19,23-26,39,47H,13-17,33H2,1-3H3,(H,34,41)(H,35,42)(H,36,40)(H,37,44)(H,38,43)(H,45,46)/t19-,23+,24+,25+,26+/m1/s1
InChIKey
FOMQBMAJFQXBIJ-DDFGHHCKSA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

117
Patents

672.2941 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.30138 253.7
[M+Na]+ 695.28332 259.9
[M+NH4]+ 690.32792 269.9
[M+K]+ 711.25726 251.3
[M-H]- 671.28682 252.6
[M+Na-2H]- 693.26877 277.8
[M]+ 672.29355 257.6
[M]- 672.29465 257.6
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