CID 461311

Sqnypivq

Structural Information

Molecular Formula
C42H65N11O14
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](CO)N
InChI
InChI=1S/C42H65N11O14/c1-5-21(4)34(40(64)51-33(20(2)3)39(63)48-26(42(66)67)13-15-31(45)57)52-38(62)29-7-6-16-53(29)41(65)28(17-22-8-10-23(55)11-9-22)50-37(61)27(18-32(46)58)49-36(60)25(12-14-30(44)56)47-35(59)24(43)19-54/h8-11,20-21,24-29,33-34,54-55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,59)(H,48,63)(H,49,60)(H,50,61)(H,51,64)(H,52,62)(H,66,67)/t21-,24-,25-,26-,27-,28-,29-,33-,34-/m0/s1
InChIKey
PXCOEIVSTSTOIQ-BXSONSKQSA-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-(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

5
References

29
Patents

947.47125 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.47853 303.3
[M+Na]+ 970.46047 294.3
[M-H]- 946.46397 309.7
[M+NH4]+ 965.50507 303.5
[M+K]+ 986.43441 297.0
[M+H-H2O]+ 930.46851 277.6
[M+HCOO]- 992.46945 302.7
[M+CH3COO]- 1006.4851 304.3
[M+Na-2H]- 968.44592 342.7
[M]+ 947.47070 334.4
[M]- 947.47180 334.4
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.