CID 503819

(2s)-2-[[(2s)-2-acetamidopropanoyl]amino]-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-isopropyl-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-oxo-propyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C37H52N6O8
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)N[C@H]2CC3=CC=C(C=C3)OCCCNC(=O)[C@@H](NC2=O)C(C)C)O)NC(=O)C
InChI
InChI=1S/C37H52N6O8/c1-21(2)30-35(48)38-17-10-18-51-27-15-13-26(14-16-27)20-29(34(47)43-30)41-37(50)32(45)28(19-25-11-8-7-9-12-25)40-36(49)31(22(3)4)42-33(46)23(5)39-24(6)44/h7-9,11-16,21-23,28-32,45H,10,17-20H2,1-6H3,(H,38,48)(H,39,44)(H,40,49)(H,41,50)(H,42,46)(H,43,47)/t23-,28-,29-,30-,31-,32+/m0/s1
InChIKey
GISDYAFZNKXPOD-TYOPREAOSA-N
Compound name
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.38464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.39192 261.2
[M+Na]+ 731.37386 261.7
[M-H]- 707.37736 257.2
[M+NH4]+ 726.41846 260.9
[M+K]+ 747.34780 247.6
[M+H-H2O]+ 691.38190 235.8
[M+HCOO]- 753.38284 262.0
[M+CH3COO]- 767.39849 265.0
[M+Na-2H]- 729.35931 276.5
[M]+ 708.38409 289.4
[M]- 708.38519 289.4
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.