CID 501768

H-(d)-tic-asn-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C40H62N8O8
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)[C@H]3CC4=CC=CC=C4CN3)O
InChI
InChI=1S/C40H62N8O8/c1-5-23(4)33(39(55)46-32(22(2)3)35(42)51)47-38(54)30-16-11-17-48(30)40(56)34(50)27(18-24-12-7-6-8-13-24)44-37(53)29(20-31(41)49)45-36(52)28-19-25-14-9-10-15-26(25)21-43-28/h9-10,14-15,22-24,27-30,32-34,43,50H,5-8,11-13,16-21H2,1-4H3,(H2,41,49)(H2,42,51)(H,44,53)(H,45,52)(H,46,55)(H,47,54)/t23-,27+,28-,29+,30+,32+,33+,34+/m1/s1
InChIKey
LMIVYXBWBBWWGC-MPUODJRBSA-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-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.46906 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.47634 270.9
[M+Na]+ 805.45828 268.2
[M-H]- 781.46178 272.2
[M+NH4]+ 800.50288 272.3
[M+K]+ 821.43222 267.4
[M+H-H2O]+ 765.46632 246.5
[M+HCOO]- 827.46726 272.7
[M+CH3COO]- 841.48291 275.4
[M+Na-2H]- 803.44373 301.0
[M]+ 782.46851 307.2
[M]- 782.46961 307.2
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.