CID 9854745

154652-68-3

Structural Information

Molecular Formula
C48H71N11O15
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C48H71N11O15/c1-7-26(6)40(58-44(69)35-9-8-16-59(35)47(72)33(20-38(64)65)55-46(71)39(25(4)5)57-41(66)30(49)14-15-37(62)63)45(70)51-22-36(61)53-32(19-28-21-50-23-52-28)43(68)54-31(17-24(2)3)42(67)56-34(48(73)74)18-27-10-12-29(60)13-11-27/h10-13,21,23-26,30-35,39-40,60H,7-9,14-20,22,49H2,1-6H3,(H,50,52)(H,51,70)(H,53,61)(H,54,68)(H,55,71)(H,56,67)(H,57,66)(H,58,69)(H,62,63)(H,64,65)(H,73,74)/t26-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1
InChIKey
RQMSPZUXOMNGPM-DVMOMJLSSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.5131 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5204 315.4
[M+Na]+ 1064.5023 326.2
[M+NH4]+ 1059.5469 326.5
[M+K]+ 1080.4763 315.2
[M-H]- 1040.5058 321.5
[M+Na-2H]- 1062.4878 339.2
[M]+ 1041.5126 325.7
[M]- 1041.5136 325.7
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.