CID 6917707

Dadle

Structural Information

Molecular Formula
C29H39N5O7
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)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
InChIKey
ZHUJMSMQIPIPTF-IBURTVSXSA-N
Compound name
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1631
References

1333
Patents

569.285 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.29228 237.2
[M+Na]+ 592.27422 230.5
[M-H]- 568.27772 238.2
[M+NH4]+ 587.31882 236.0
[M+K]+ 608.24816 232.6
[M+H-H2O]+ 552.28226 226.7
[M+HCOO]- 614.28320 250.4
[M+CH3COO]- 628.29885 267.1
[M+Na-2H]- 590.25967 227.3
[M]+ 569.28445 233.6
[M]- 569.28555 233.6
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