CID 5480801

Noa-thr-cva-ile-amp

Structural Information

Molecular Formula
C43H61N5O7
SMILES
CC[C@H](C)C(C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H](C(CC2CCCCC2)NC(=O)[C@H](C(C)O)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(C)C
InChI
InChI=1S/C43H61N5O7/c1-6-28(4)39(42(53)45-25-32-19-12-13-22-44-32)48-41(52)34(27(2)3)24-36(50)35(23-30-15-8-7-9-16-30)46-43(54)40(29(5)49)47-38(51)26-55-37-21-14-18-31-17-10-11-20-33(31)37/h10-14,17-22,27-30,34-36,39-40,49-50H,6-9,15-16,23-26H2,1-5H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52)/t28-,29?,34-,35?,36-,39?,40-/m0/s1
InChIKey
RRZCDJAFNYSPLD-NYPWDDTMSA-N
Compound name
(2S,4S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

759.4571 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.46438 270.3
[M+Na]+ 782.44632 271.5
[M-H]- 758.44982 271.9
[M+NH4]+ 777.49092 272.3
[M+K]+ 798.42026 259.1
[M+H-H2O]+ 742.45436 259.3
[M+HCOO]- 804.45530 273.0
[M+CH3COO]- 818.47095 299.7
[M+Na-2H]- 780.43177 300.0
[M]+ 759.45655 310.8
[M]- 759.45765 310.8
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

patents stripe