CID 471365

Ac-yom-val-sta-leu-phe-nh2

Structural Information

Molecular Formula
C40H60N6O8
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)OC)NC(=O)C
InChI
InChI=1S/C40H60N6O8/c1-23(2)18-30(44-40(53)36(25(5)6)46-39(52)33(42-26(7)47)21-28-14-16-29(54-8)17-15-28)34(48)22-35(49)43-32(19-24(3)4)38(51)45-31(37(41)50)20-27-12-10-9-11-13-27/h9-17,23-25,30-34,36,48H,18-22H2,1-8H3,(H2,41,50)(H,42,47)(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t30-,31-,32-,33-,34-,36-/m0/s1
InChIKey
RBIUXBVPJXEHPB-PITCCTKHSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

752.44727 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45455 275.3
[M+Na]+ 775.43649 276.3
[M-H]- 751.43999 282.0
[M+NH4]+ 770.48109 279.4
[M+K]+ 791.41043 268.5
[M+H-H2O]+ 735.44453 253.1
[M+HCOO]- 797.44547 279.9
[M+CH3COO]- 811.46112 307.4
[M+Na-2H]- 773.42194 313.9
[M]+ 752.44672 322.4
[M]- 752.44782 322.4
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

No patent data available for this compound.