CID 476715

Fesnfntn

Structural Information

Molecular Formula
C42H57N11O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI
InChI=1S/C42H57N11O16/c1-20(55)34(41(67)51-28(42(68)69)18-32(46)58)53-39(65)27(17-31(45)57)49-37(63)25(15-22-10-6-3-7-11-22)48-38(64)26(16-30(44)56)50-40(66)29(19-54)52-36(62)24(12-13-33(59)60)47-35(61)23(43)14-21-8-4-2-5-9-21/h2-11,20,23-29,34,54-55H,12-19,43H2,1H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,61)(H,48,64)(H,49,63)(H,50,66)(H,51,67)(H,52,62)(H,53,65)(H,59,60)(H,68,69)/t20-,23+,24+,25+,26+,27+,28+,29+,34+/m1/s1
InChIKey
UOLZCOQOLSWVNG-HGEFRUCOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

971.3985 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.40578 300.2
[M+Na]+ 994.38772 289.9
[M-H]- 970.39122 307.8
[M+NH4]+ 989.43232 300.1
[M+K]+ 1010.3617 291.7
[M+H-H2O]+ 954.39576 273.6
[M+HCOO]- 1016.3967 299.3
[M+CH3COO]- 1030.4124 300.9
[M+Na-2H]- 992.37317 344.2
[M]+ 971.39795 328.9
[M]- 971.39905 328.9
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

No patent data available for this compound.