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 317.0
[M+Na]+ 1064.5023 308.9
[M-H]- 1040.5058 323.0
[M+NH4]+ 1059.5469 317.0
[M+K]+ 1080.4763 309.6
[M+H-H2O]+ 1024.5104 289.2
[M+HCOO]- 1086.5113 315.9
[M+CH3COO]- 1100.5270 317.1
[M+Na-2H]- 1062.4878 347.0
[M]+ 1041.5126 348.8
[M]- 1041.5136 348.8
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.