CID 5279571

D-[nh2-trp-gln-asn]-l-pro-d-[asp-tyr-gly-tyr-oh]

Structural Information

Molecular Formula
C49H59N11O15
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC4=CC=C(C=C4)O)C(=O)NCC(=O)N[C@H](CC5=CC=C(C=C5)O)C(=O)O
InChI
InChI=1S/C49H59N11O15/c50-31(20-27-23-53-32-5-2-1-4-30(27)32)43(68)56-33(15-16-39(51)63)45(70)59-36(21-40(52)64)48(73)60-17-3-6-38(60)47(72)58-35(22-42(66)67)46(71)57-34(18-25-7-11-28(61)12-8-25)44(69)54-24-41(65)55-37(49(74)75)19-26-9-13-29(62)14-10-26/h1-2,4-5,7-14,23,31,33-38,53,61-62H,3,6,15-22,24,50H2,(H2,51,63)(H2,52,64)(H,54,69)(H,55,65)(H,56,68)(H,57,71)(H,58,72)(H,59,70)(H,66,67)(H,74,75)/t31-,33-,34-,35-,36-,37-,38+/m1/s1
InChIKey
CUEWNIFRMYSLMC-WSPJEGIZSA-N
Compound name
(3R)-3-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-5-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(2R)-1-[[2-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.4192 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.4265 310.7
[M+Na]+ 1064.4084 306.1
[M-H]- 1040.4119 317.2
[M+NH4]+ 1059.4530 312.3
[M+K]+ 1080.3824 309.6
[M+H-H2O]+ 1024.4165 283.3
[M+HCOO]- 1086.4174 311.2
[M+CH3COO]- 1100.4331 312.6
[M+Na-2H]- 1062.3939 342.4
[M]+ 1041.4187 346.1
[M]- 1041.4197 346.1
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.