CID 476708

Tqnypivq

Structural Information

Molecular Formula
C43H67N11O14
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=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C43H67N11O14/c1-6-21(4)35(41(65)52-34(20(2)3)40(64)49-26(43(67)68)14-16-31(45)58)53-38(62)29-8-7-17-54(29)42(66)28(18-23-9-11-24(56)12-10-23)51-37(61)27(19-32(46)59)50-36(60)25(13-15-30(44)57)48-39(63)33(47)22(5)55/h9-12,20-22,25-29,33-35,55-56H,6-8,13-19,47H2,1-5H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,48,63)(H,49,64)(H,50,60)(H,51,61)(H,52,65)(H,53,62)(H,67,68)/t21-,22+,25-,26-,27-,28-,29-,33-,34-,35-/m0/s1
InChIKey
DQRNMUGKUITCFK-ROMURLFQSA-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,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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

961.4869 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.49418 308.0
[M+Na]+ 984.47612 298.7
[M-H]- 960.47962 315.1
[M+NH4]+ 979.52072 308.2
[M+K]+ 1000.4501 301.0
[M+H-H2O]+ 944.48416 282.0
[M+HCOO]- 1006.4851 307.3
[M+CH3COO]- 1020.5008 308.8
[M+Na-2H]- 982.46157 347.8
[M]+ 961.48635 339.9
[M]- 961.48745 339.9
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.