CID 476686

Sqnypiiq

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

961.4869 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.49418 305.8
[M+Na]+ 984.47612 296.8
[M-H]- 960.47962 312.2
[M+NH4]+ 979.52072 306.0
[M+K]+ 1000.4501 299.4
[M+H-H2O]+ 944.48416 280.0
[M+HCOO]- 1006.4851 305.1
[M+CH3COO]- 1020.5008 306.7
[M+Na-2H]- 982.46157 345.3
[M]+ 961.48635 336.8
[M]- 961.48745 336.8
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.