CID 467076

(2s,3s)-n-[(1s)-1-carbamoyl-2-methyl-propyl]-2-[[(2s)-2-[[(2r)-2-hydroxy-2-[(3s,6s)-6-isopropyl-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]ethyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanamide

Structural Information

Molecular Formula
C39H58N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)C(C)C)O
InChI
InChI=1S/C39H58N6O7/c1-7-25(6)35(39(51)44-33(23(2)3)36(40)48)45-37(49)30(21-26-12-9-8-10-13-26)41-22-31(46)29-20-27-15-17-28(18-16-27)52-19-11-14-32(47)43-34(24(4)5)38(50)42-29/h8-10,12-13,15-18,23-25,29-31,33-35,41,46H,7,11,14,19-22H2,1-6H3,(H2,40,48)(H,42,50)(H,43,47)(H,44,51)(H,45,49)/t25-,29-,30-,31+,33-,34-,35-/m0/s1
InChIKey
PMYBABYROMUXPR-LNPBWZQESA-N
Compound name
(2S,3S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[(8S,11S)-6,9-dioxo-8-propan-2-yl-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.4367 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.44398 265.8
[M+Na]+ 745.42592 266.9
[M-H]- 721.42942 261.8
[M+NH4]+ 740.47052 265.8
[M+K]+ 761.39986 252.8
[M+H-H2O]+ 705.43396 240.4
[M+HCOO]- 767.43490 266.7
[M+CH3COO]- 781.45055 269.6
[M+Na-2H]- 743.41137 281.7
[M]+ 722.43615 295.3
[M]- 722.43725 295.3
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.