CID 5279550

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

Structural Information

Molecular Formula
C48H62N12O14
SMILES
C1C[C@H](N(C1)C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)N)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C48H62N12O14/c49-28(21-26-24-53-29-11-5-4-10-27(26)29)41(66)57-33(22-39(52)63)46(71)60-19-7-13-36(60)47(72)59-18-6-12-35(59)45(70)56-32(20-25-8-2-1-3-9-25)44(69)55-30(14-16-37(50)61)42(67)54-31(15-17-38(51)62)43(68)58-34(48(73)74)23-40(64)65/h1-5,8-11,24,28,30-36,53H,6-7,12-23,49H2,(H2,50,61)(H2,51,62)(H2,52,63)(H,54,67)(H,55,69)(H,56,70)(H,57,66)(H,58,68)(H,64,65)(H,73,74)/t28-,30-,31-,32-,33-,34-,35+,36-/m1/s1
InChIKey
CRXOEUANIFTHGP-YNHIWHQRSA-N
Compound name
(2R)-2-[[(2R)-5-amino-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2R)-1-[(2R)-4-amino-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1030.4508 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.4581 306.5
[M+Na]+ 1053.4400 300.8
[M-H]- 1029.4435 311.9
[M+NH4]+ 1048.4846 307.5
[M+K]+ 1069.4140 307.1
[M+H-H2O]+ 1013.4481 278.9
[M+HCOO]- 1075.4490 306.5
[M+CH3COO]- 1089.4647 307.9
[M+Na-2H]- 1051.4255 333.7
[M]+ 1030.4503 341.3
[M]- 1030.4513 341.3
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.