CID 5279547

D-[nh2-trp-his-met]-l-pro-d-[thr-phe-leu-ser-oh]

Structural Information

Molecular Formula
C49H67N11O11S
SMILES
C[C@H]([C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCSC)NC(=O)[C@@H](CC3=CN=CN3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)N)O
InChI
InChI=1S/C49H67N11O11S/c1-27(2)19-36(43(64)58-39(25-61)49(70)71)56-44(65)37(20-29-11-6-5-7-12-29)57-47(68)41(28(3)62)59-46(67)40-15-10-17-60(40)48(69)35(16-18-72-4)54-45(66)38(22-31-24-51-26-53-31)55-42(63)33(50)21-30-23-52-34-14-9-8-13-32(30)34/h5-9,11-14,23-24,26-28,33,35-41,52,61-62H,10,15-22,25,50H2,1-4H3,(H,51,53)(H,54,66)(H,55,63)(H,56,65)(H,57,68)(H,58,64)(H,59,67)(H,70,71)/t28-,33-,35-,36-,37-,38-,39+,40+,41-/m1/s1
InChIKey
NXHQHEMDELRFAI-XNRUTFDESA-N
Compound name
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.47424 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.4815 306.7
[M+Na]+ 1040.4635 306.9
[M-H]- 1016.4670 311.7
[M+NH4]+ 1035.5081 309.9
[M+K]+ 1056.4374 307.8
[M+H-H2O]+ 1000.4715 280.5
[M+HCOO]- 1062.4724 308.9
[M+CH3COO]- 1076.4881 310.3
[M+Na-2H]- 1038.4489 328.8
[M]+ 1017.4737 353.6
[M]- 1017.4748 353.6
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.