CID 507414

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

Structural Information

Molecular Formula
C29H44N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC1(CC1)C2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H44N4O7S/c1-18(2)14-22(31-26(37)21(10-11-24(34)35)33-28(39)40-15-19(3)4)27(38)32-23(16-41)25(36)30-17-29(12-13-29)20-8-6-5-7-9-20/h5-9,18-19,21-23,41H,10-17H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
UXDFWFYIGDXPAC-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclopropyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

592.2931 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.30038 225.8
[M+Na]+ 615.28232 220.7
[M-H]- 591.28582 227.7
[M+NH4]+ 610.32692 243.6
[M+K]+ 631.25626 219.9
[M+H-H2O]+ 575.29036 219.6
[M+HCOO]- 637.29130 222.9
[M+CH3COO]- 651.30695 265.4
[M+Na-2H]- 613.26777 219.2
[M]+ 592.29255 232.3
[M]- 592.29365 232.3
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

patents stripe