CID 511063

Isopropyl n-[(1s)-2-methyl-1-[(2s)-2-[1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butylcarbamoyl]pyrrolidine-1-carbonyl]propyl]carbamate

Structural Information

Molecular Formula
C28H42N4O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C28H42N4O6/c1-7-12-21(24(33)26(35)29-19(6)20-13-9-8-10-14-20)30-25(34)22-15-11-16-32(22)27(36)23(17(2)3)31-28(37)38-18(4)5/h8-10,13-14,17-19,21-23H,7,11-12,15-16H2,1-6H3,(H,29,35)(H,30,34)(H,31,37)/t19-,21?,22-,23-/m0/s1
InChIKey
LYIIDLVZEINSJV-UCEFQSHXSA-N
Compound name
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.3104 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.317676 231.1
[M+Na]+ 553.299618 225.8
[M-H]- 529.303124 234.1
[M+NH4]+ 548.344223 234.6
[M+K]+ 569.273558 227.4
[M+H-H2O]+ 513.307660 221.9
[M+HCOO]- 575.308601 242.9
[M+CH3COO]- 589.324251 257.3
[M+Na-2H]- 551.285066 218.9
[M]+ 530.30985142 230.5
[M]- 530.31094858 230.5
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

No patent data available for this compound.