CID 5279573

D-[nh2-phe-tyr-gly]-l-pro-d-[glu-phe-phe-ser-oh]

Structural Information

Molecular Formula
C51H60N8O13
SMILES
C1C[C@H](N(C1)C(=O)CNC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=CC=C3)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@H](CO)C(=O)O
InChI
InChI=1S/C51H60N8O13/c52-36(25-31-11-4-1-5-12-31)45(65)55-38(28-34-18-20-35(61)21-19-34)46(66)53-29-43(62)59-24-10-17-42(59)50(70)54-37(22-23-44(63)64)47(67)56-39(26-32-13-6-2-7-14-32)48(68)57-40(27-33-15-8-3-9-16-33)49(69)58-41(30-60)51(71)72/h1-9,11-16,18-21,36-42,60-61H,10,17,22-30,52H2,(H,53,66)(H,54,70)(H,55,65)(H,56,67)(H,57,68)(H,58,69)(H,63,64)(H,71,72)/t36-,37-,38-,39-,40-,41-,42+/m1/s1
InChIKey
QNBLGZCMSBVQBN-DPHTVOJQSA-N
Compound name
(4R)-4-[[(2S)-1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.428 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.43528 302.2
[M+Na]+ 1015.4172 301.3
[M-H]- 991.42072 309.3
[M+NH4]+ 1010.4618 305.3
[M+K]+ 1031.3912 298.8
[M+H-H2O]+ 975.42526 274.7
[M+HCOO]- 1037.4262 304.8
[M+CH3COO]- 1051.4419 306.6
[M+Na-2H]- 1013.4027 336.0
[M]+ 992.42745 344.2
[M]- 992.42855 344.2
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.