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

literature stripe

Patent stripe

patents stripe