CID 467083

(10s,13s,1'r)-13-[1'-hydroxy-2'-(n-p-aminobenzenesulfonyl-1''-amino-3''-methylbutyl)ethyl]-8,11-dioxo-10-isopropyl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-15,17,18-triene

Structural Information

Molecular Formula
C32H48N4O6S
SMILES
CC(C)CCN(C[C@H](C1CC2=CC=C(C=C2)OCCCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28?,29-,31+/m1/s1
InChIKey
FBNSKSOTNMECSA-LRYYGPATSA-N
Compound name
4-amino-N-[(2R)-2-[(10S)-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.32947 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33675 252.2
[M+Na]+ 639.31869 242.0
[M-H]- 615.32219 229.5
[M+NH4]+ 634.36329 250.4
[M+K]+ 655.29263 246.3
[M+H-H2O]+ 599.32673 254.0
[M+HCOO]- 661.32767 234.6
[M+CH3COO]- 675.34332 244.9
[M+Na-2H]- 637.30414 256.5
[M]+ 616.32892 252.2
[M]- 616.33002 252.2
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.