CID 476664

Sqnfpivq

Structural Information

Molecular Formula
C42H65N11O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C42H65N11O13/c1-5-22(4)34(40(63)51-33(21(2)3)39(62)48-26(42(65)66)14-16-31(45)56)52-38(61)29-12-9-17-53(29)41(64)28(18-23-10-7-6-8-11-23)50-37(60)27(19-32(46)57)49-36(59)25(13-15-30(44)55)47-35(58)24(43)20-54/h6-8,10-11,21-22,24-29,33-34,54H,5,9,12-20,43H2,1-4H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,58)(H,48,62)(H,49,59)(H,50,60)(H,51,63)(H,52,61)(H,65,66)/t22-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKey
QZVARAALDUPBOK-ZPYHLQDTSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

931.4763 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.48358 300.8
[M+Na]+ 954.46552 292.3
[M-H]- 930.46902 307.2
[M+NH4]+ 949.51012 301.3
[M+K]+ 970.43946 294.6
[M+H-H2O]+ 914.47356 275.0
[M+HCOO]- 976.47450 300.6
[M+CH3COO]- 990.49015 302.2
[M+Na-2H]- 952.45097 340.2
[M]+ 931.47575 334.9
[M]- 931.47685 334.9
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.