CID 5479346

Chembl296855

Structural Information

Molecular Formula
C33H39IN2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)I)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H39IN2O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/m1/s1
InChIKey
KVSPJLUDFNMXCQ-BANMPPSNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[(4-iodophenyl)methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

670.19037 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.19765 254.6
[M+Na]+ 693.17959 245.2
[M-H]- 669.18309 252.9
[M+NH4]+ 688.22419 253.7
[M+K]+ 709.15353 247.9
[M+H-H2O]+ 653.18763 241.4
[M+HCOO]- 715.18857 260.9
[M+CH3COO]- 729.20422 259.0
[M+Na-2H]- 691.16504 237.3
[M]+ 670.18982 250.4
[M]- 670.19092 250.4
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

patents stripe