CID 17753890

(2r)-5-((3s)-3-(((4r)-4-acetamido-4-carboxybutanoyl)amino)-4-(((2r)-1-(((1r)-1-carboxyethyl)amino)-1-oxopropan-2-yl)amino)-4-oxobutyl)-2-((r)-carboxy-((2-phenylacetyl)amino)methyl)-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid

Structural Information

Molecular Formula
C32H42N6O13S
SMILES
C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20+,21-,25+,28-/m1/s1
InChIKey
PEUIVMLYMKXUBF-PULJXETJSA-N
Compound name
(2R)-5-[(3S)-3-[[(4R)-4-acetamido-4-carboxybutanoyl]amino]-4-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]-2-[(R)-carboxy-[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.25305 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.26033 256.0
[M+Na]+ 773.24227 254.3
[M-H]- 749.24577 259.6
[M+NH4]+ 768.28687 258.1
[M+K]+ 789.21621 248.0
[M+H-H2O]+ 733.25031 234.7
[M+HCOO]- 795.25125 259.0
[M+CH3COO]- 809.26690 292.8
[M+Na-2H]- 771.22772 289.1
[M]+ 750.25250 292.0
[M]- 750.25360 292.0
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.