CID 461980

Schembl6445998

Structural Information

Molecular Formula
C29H43N5O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CS2)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C29H43N5O7S/c1-18(2)24(31-28(38)40-5)26(36)30-22(15-20-11-8-7-9-12-20)23(35)17-34(16-21-13-10-14-42-21)33-27(37)25(19(3)4)32-29(39)41-6/h7-14,18-19,22-25,35H,15-17H2,1-6H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/t22-,23-,24-,25-/m0/s1
InChIKey
HVIGCSXDFGCOEP-QORCZRPOSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-(thiophen-2-ylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

605.2883 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.29558 248.4
[M+Na]+ 628.27752 240.1
[M-H]- 604.28102 251.9
[M+NH4]+ 623.32212 249.4
[M+K]+ 644.25146 243.5
[M+H-H2O]+ 588.28556 238.2
[M+HCOO]- 650.28650 259.1
[M+CH3COO]- 664.30215 271.8
[M+Na-2H]- 626.26297 238.8
[M]+ 605.28775 251.8
[M]- 605.28885 251.8
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