CID 5480803

Noa-ser-cvd-ahi

Structural Information

Molecular Formula
C39H51N3O8
SMILES
CC(C)[C@H]([C@H]([C@@H](C(CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)COC2=CC=CC3=CC=CC=C32)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C39H51N3O8/c1-23(2)34(39(49)42-35-28-17-9-7-14-26(28)20-31(35)44)37(47)36(46)29(19-24-11-4-3-5-12-24)41-38(48)30(21-43)40-33(45)22-50-32-18-10-15-25-13-6-8-16-27(25)32/h6-10,13-18,23-24,29-31,34-37,43-44,46-47H,3-5,11-12,19-22H2,1-2H3,(H,40,45)(H,41,48)(H,42,49)/t29?,30-,31+,34+,35?,36+,37+/m0/s1
InChIKey
QIJRISQBRNSOTF-NKQLCSKJSA-N
Compound name
(2R,3R,4R)-6-cyclohexyl-3,4-dihydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

689.3676 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.37488 250.1
[M+Na]+ 712.35682 238.9
[M-H]- 688.36032 251.5
[M+NH4]+ 707.40142 246.2
[M+K]+ 728.33076 240.5
[M+H-H2O]+ 672.36486 241.8
[M+HCOO]- 734.36580 251.4
[M+CH3COO]- 748.38145 280.4
[M+Na-2H]- 710.34227 281.5
[M]+ 689.36705 289.6
[M]- 689.36815 289.6
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