CID 476745

Lfesnfnt

Structural Information

Molecular Formula
C44H62N10O15
SMILES
C[C@H]([C@@H](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)NC(=O)[C@H](CC(C)C)N)O
InChI
InChI=1S/C44H62N10O15/c1-22(2)16-26(45)37(61)49-28(17-24-10-6-4-7-11-24)39(63)48-27(14-15-35(59)60)38(62)53-32(21-55)43(67)52-30(19-33(46)57)41(65)50-29(18-25-12-8-5-9-13-25)40(64)51-31(20-34(47)58)42(66)54-36(23(3)56)44(68)69/h4-13,22-23,26-32,36,55-56H,14-21,45H2,1-3H3,(H2,46,57)(H2,47,58)(H,48,63)(H,49,61)(H,50,65)(H,51,64)(H,52,67)(H,53,62)(H,54,66)(H,59,60)(H,68,69)/t23-,26+,27+,28+,29+,30+,31+,32+,36+/m1/s1
InChIKey
BDNVSFXYYSTBPM-AMWDRHIXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]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-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.43964 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.44692 304.4
[M+Na]+ 993.42886 295.6
[M-H]- 969.43236 312.5
[M+NH4]+ 988.47346 305.0
[M+K]+ 1009.4028 295.4
[M+H-H2O]+ 953.43690 277.9
[M+HCOO]- 1015.4378 304.3
[M+CH3COO]- 1029.4535 305.9
[M+Na-2H]- 991.41431 348.0
[M]+ 970.43909 337.8
[M]- 970.44019 337.8
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.