CID 507423

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-ethoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C29H46N4O8S
SMILES
CCOC1=CC=CC=C1CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H46N4O8S/c1-6-40-24-10-8-7-9-20(24)13-14-30-26(36)23(17-42)32-28(38)22(15-18(2)3)31-27(37)21(11-12-25(34)35)33-29(39)41-16-19(4)5/h7-10,18-19,21-23,42H,6,11-17H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
VAFAJYVYJIXGRK-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-ethoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.30365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31093 245.3
[M+Na]+ 633.29287 258.3
[M-H]- 609.29637 254.2
[M+NH4]+ 628.33747 256.7
[M+K]+ 649.26681 253.3
[M+H-H2O]+ 593.30091 247.5
[M+HCOO]- 655.30185 232.1
[M+CH3COO]- 669.31750 271.2
[M+Na-2H]- 631.27832 235.3
[M]+ 610.30310 237.9
[M]- 610.30420 237.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.