CID 476709

Sqnypkvq

Structural Information

Molecular Formula
C42H66N12O14
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)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/C42H66N12O14/c1-21(2)34(40(65)50-27(42(67)68)13-15-32(46)58)53-37(62)25(6-3-4-16-43)49-39(64)30-7-5-17-54(30)41(66)29(18-22-8-10-23(56)11-9-22)52-38(63)28(19-33(47)59)51-36(61)26(12-14-31(45)57)48-35(60)24(44)20-55/h8-11,21,24-30,34,55-56H,3-7,12-20,43-44H2,1-2H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,60)(H,49,64)(H,50,65)(H,51,61)(H,52,63)(H,53,62)(H,67,68)/t24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
InChIKey
ZNZBRSPMHCCPIT-QKWDQXPQSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-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]hexanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

962.4821 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.48938 302.4
[M+Na]+ 985.47132 292.7
[M-H]- 961.47482 307.7
[M+NH4]+ 980.51592 302.0
[M+K]+ 1001.4453 297.2
[M+H-H2O]+ 945.47936 276.7
[M+HCOO]- 1007.4803 301.2
[M+CH3COO]- 1021.4960 302.7
[M+Na-2H]- 983.45677 342.4
[M]+ 962.48155 330.2
[M]- 962.48265 330.2
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.