CID 507588

(4r)-5-[(2s)-2-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(isobutoxycarbonylamino)-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H43ClN4O7S
SMILES
CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1[C@@H](CC2C1CCCC2)C(=O)N[C@@H](CS)C(=O)NCCC3=CC=CC=C3Cl
InChI
InChI=1S/C30H43ClN4O7S/c1-18(2)16-42-30(41)34-22(11-12-26(36)37)29(40)35-24-10-6-4-8-20(24)15-25(35)28(39)33-23(17-43)27(38)32-14-13-19-7-3-5-9-21(19)31/h3,5,7,9,18,20,22-25,43H,4,6,8,10-17H2,1-2H3,(H,32,38)(H,33,39)(H,34,41)(H,36,37)/t20?,22-,23+,24?,25+/m1/s1
InChIKey
AVIJSWLDKDDQRX-FKDYJEHXSA-N
Compound name
(4R)-5-[(2S)-2-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2541 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.26138 244.6
[M+Na]+ 661.24332 238.9
[M-H]- 637.24682 246.1
[M+NH4]+ 656.28792 245.7
[M+K]+ 677.21726 237.4
[M+H-H2O]+ 621.25136 238.2
[M+HCOO]- 683.25230 243.8
[M+CH3COO]- 697.26795 269.2
[M+Na-2H]- 659.22877 235.0
[M]+ 638.25355 247.7
[M]- 638.25465 247.7
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.