CID 503815

Benzyl n-[(3s,6s,9s)-3-[(1r,2r)-2-[(3s,6s,9s)-9-(benzyloxycarbonylamino)-6-isopropyl-5,8,12-trioxo-4,7,13-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-3-yl]-1,2-dihydroxy-ethyl]-6-isopropyl-5,8,12-trioxo-4,7,13-triazabicyclo[12.3.1]octadeca-1(18),14,16-trien-9-yl]carbamate

Structural Information

Molecular Formula
C54H66N8O12
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CC2=CC(=CC=C2)NC(=O)CC[C@@H](C(=O)N1)NC(=O)OCC3=CC=CC=C3)[C@H]([C@@H]([C@@H]4CC5=CC(=CC=C5)NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N4)C(C)C)NC(=O)OCC6=CC=CC=C6)O)O
InChI
InChI=1S/C54H66N8O12/c1-31(2)45-51(69)57-41(27-35-17-11-19-37(25-35)55-43(63)23-21-39(49(67)61-45)59-53(71)73-29-33-13-7-5-8-14-33)47(65)48(66)42-28-36-18-12-20-38(26-36)56-44(64)24-22-40(50(68)62-46(32(3)4)52(70)58-42)60-54(72)74-30-34-15-9-6-10-16-34/h5-20,25-26,31-32,39-42,45-48,65-66H,21-24,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,67)(H,62,68)/t39-,40-,41-,42-,45-,46-,47+,48+/m0/s1
InChIKey
IKQSBEABIWOQNE-PXRJHXIUSA-N
Compound name
benzyl N-[(6S,9S,12S)-12-[(1R,2R)-1,2-dihydroxy-2-[(6S,9S,12S)-3,7,10-trioxo-6-(phenylmethoxycarbonylamino)-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-12-yl]ethyl]-3,7,10-trioxo-9-propan-2-yl-2,8,11-triazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-6-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.48004 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.4873 314.5
[M+Na]+ 1041.4693 318.5
[M-H]- 1017.4728 306.2
[M+NH4]+ 1036.5139 311.9
[M+K]+ 1057.4432 292.1
[M+H-H2O]+ 1001.4773 276.3
[M+HCOO]- 1063.4782 311.9
[M+CH3COO]- 1077.4939 313.7
[M+Na-2H]- 1039.4547 320.2
[M]+ 1018.4795 333.8
[M]- 1018.4806 333.8
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.