CID 15953966

{(1s,2r)-1-benzyl-3-[(8s,11s)-8-(2-carbamoyl-ethyl)-7,10-dioxo-2-oxa-6,9-diaza-bicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-11-ylamino]-2-hydroxy-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C32H45N5O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN[C@H]2CC3=CC=C(C=C3)OCCCNC(=O)[C@@H](NC2=O)CCC(=O)N)O
InChI
InChI=1S/C32H45N5O7/c1-32(2,3)44-31(42)37-25(18-21-8-5-4-6-9-21)27(38)20-35-26-19-22-10-12-23(13-11-22)43-17-7-16-34-29(40)24(36-30(26)41)14-15-28(33)39/h4-6,8-13,24-27,35,38H,7,14-20H2,1-3H3,(H2,33,39)(H,34,40)(H,36,41)(H,37,42)/t24-,25-,26-,27+/m0/s1
InChIKey
BBGPTCVRUSJFPP-YIPNQBBMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(8S,11S)-8-(3-amino-3-oxopropyl)-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.3319 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.33918 252.4
[M+Na]+ 634.32112 255.0
[M-H]- 610.32462 244.6
[M+NH4]+ 629.36572 251.2
[M+K]+ 650.29506 240.7
[M+H-H2O]+ 594.32916 228.1
[M+HCOO]- 656.33010 252.7
[M+CH3COO]- 670.34575 259.3
[M+Na-2H]- 632.30657 260.6
[M]+ 611.33135 269.2
[M]- 611.33245 269.2
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.