CID 453497

Ser-phe-asn-pns-pro-ile-val-nh2

Structural Information

Molecular Formula
C42H60N8O11
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](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C42H60N8O11/c1-5-24(4)34(41(60)48-33(23(2)3)36(44)55)49-40(59)31-17-12-18-50(31)42(61)35(54)28(19-25-13-8-6-9-14-25)45-39(58)30(21-32(52)53)47-38(57)29(46-37(56)27(43)22-51)20-26-15-10-7-11-16-26/h6-11,13-16,23-24,27-31,33-35,51,54H,5,12,17-22,43H2,1-4H3,(H2,44,55)(H,45,58)(H,46,56)(H,47,57)(H,48,60)(H,49,59)(H,52,53)/t24-,27-,28-,29-,30-,31-,33-,34-,35+/m0/s1
InChIKey
SDZWIVRVKZWANS-VAGTVTNBSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S,3R)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

852.4382 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.44548 286.2
[M+Na]+ 875.42742 283.3
[M-H]- 851.43092 292.6
[M+NH4]+ 870.47202 288.8
[M+K]+ 891.40136 281.8
[M+H-H2O]+ 835.43546 260.8
[M+HCOO]- 897.43640 288.7
[M+CH3COO]- 911.45205 290.9
[M+Na-2H]- 873.41287 321.2
[M]+ 852.43765 328.1
[M]- 852.43875 328.1
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.