CID 107691

Ici 174864

Structural Information

Molecular Formula
C34H46N4O6
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(CC=C)CC=C
InChI
InChI=1S/C34H46N4O6/c1-7-18-38(19-8-2)29(22-25-14-16-26(39)17-15-25)31(41)37-34(5,6)33(44)36-27(21-24-12-10-9-11-13-24)30(40)35-28(32(42)43)20-23(3)4/h7-17,23,27-29,39H,1-2,18-22H2,3-6H3,(H,35,40)(H,36,44)(H,37,41)(H,42,43)/t27-,28-,29-/m0/s1
InChIKey
BGJPRBZZLWCLJW-AWCRTANDSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[bis(prop-2-enyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

226
References

70
Patents

606.34174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34902 248.9
[M+Na]+ 629.33096 242.3
[M-H]- 605.33446 250.9
[M+NH4]+ 624.37556 233.2
[M+K]+ 645.30490 242.3
[M+H-H2O]+ 589.33900 238.7
[M+HCOO]- 651.33994 217.7
[M+CH3COO]- 665.35559 274.5
[M+Na-2H]- 627.31641 239.9
[M]+ 606.34119 248.6
[M]- 606.34229 248.6
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