CID 492894

Bdbm802

Structural Information

Molecular Formula
C43H66N6O11S
SMILES
CCCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)O
InChI
InChI=1S/C43H66N6O11S/c1-8-9-12-34-40(54)47-36(38(52)26-49(23-22-28(2)3)61(57,58)33-20-16-31(17-21-33)44-29(4)51)25-30-14-18-32(19-15-30)59-24-11-10-13-35(39(53)45-34)46-41(55)37(27-50)48-42(56)60-43(5,6)7/h14-21,28,34-38,50,52H,8-13,22-27H2,1-7H3,(H,44,51)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t34-,35-,36-,37-,38+/m0/s1
InChIKey
AGTAFMHGZWVOJS-OWIVKRMQSA-N
Compound name
tert-butyl N-[(2S)-1-[[(7S,10S,13S)-13-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-10-butyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-7-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.45105 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.45833 276.1
[M+Na]+ 897.44027 279.0
[M-H]- 873.44377 271.7
[M+NH4]+ 892.48487 276.0
[M+K]+ 913.41421 262.2
[M+H-H2O]+ 857.44831 251.9
[M+HCOO]- 919.44925 276.9
[M+CH3COO]- 933.46490 279.5
[M+Na-2H]- 895.42572 289.1
[M]+ 874.45050 300.4
[M]- 874.45160 300.4
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.