CID 501763

1nap-o-ch2co-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C42H61N7O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C42H61N7O9/c1-5-25(4)36(41(56)47-35(24(2)3)38(44)53)48-40(55)31-18-12-20-49(31)42(57)37(52)29(21-26-13-7-6-8-14-26)46-39(54)30(22-33(43)50)45-34(51)23-58-32-19-11-16-27-15-9-10-17-28(27)32/h9-11,15-17,19,24-26,29-31,35-37,52H,5-8,12-14,18,20-23H2,1-4H3,(H2,43,50)(H2,44,53)(H,45,51)(H,46,54)(H,47,56)(H,48,55)/t25-,29+,30+,31+,35+,36+,37+/m1/s1
InChIKey
OUWZMMUYWMNFPD-OFKZKZEVSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]-2-[(2-naphthalen-1-yloxyacetyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.45306 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.46034 277.8
[M+Na]+ 830.44228 276.6
[M-H]- 806.44578 281.9
[M+NH4]+ 825.48688 280.4
[M+K]+ 846.41622 274.9
[M+H-H2O]+ 790.45032 253.8
[M+HCOO]- 852.45126 280.7
[M+CH3COO]- 866.46691 283.3
[M+Na-2H]- 828.42773 310.1
[M]+ 807.45251 317.8
[M]- 807.45361 317.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.