CID 506820

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[(5r)-4-(1-formylpropylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H48N6O11
SMILES
CCC(C=O)NC(=O)C1[C@@H]2CC2CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C31H48N6O11/c1-7-18(13-38)33-30(47)26-19-10-17(19)12-37(26)31(48)25(15(4)5)36-29(46)24(14(2)3)35-28(45)21(11-23(42)43)34-27(44)20(32-16(6)39)8-9-22(40)41/h13-15,17-21,24-26H,7-12H2,1-6H3,(H,32,39)(H,33,47)(H,34,44)(H,35,45)(H,36,46)(H,40,41)(H,42,43)/t17?,18?,19-,20+,21+,24+,25+,26?/m1/s1
InChIKey
OWTOCDTZRVGBCC-JOKZFMEZSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(1R)-2-(1-oxobutan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.33813 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.34541 233.3
[M+Na]+ 703.32735 232.7
[M-H]- 679.33085 237.4
[M+NH4]+ 698.37195 235.8
[M+K]+ 719.30129 228.8
[M+H-H2O]+ 663.33539 212.3
[M+HCOO]- 725.33633 237.2
[M+CH3COO]- 739.35198 287.5
[M+Na-2H]- 701.31280 264.3
[M]+ 680.33758 264.5
[M]- 680.33868 264.5
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.