CID 5274936

H-(4-no2-phe)-tyr-ala-gly-ala-val-val-asn-asp-ile

Structural Information

Molecular Formula
C47H67N11O16
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C47H67N11O16/c1-9-24(6)39(47(71)72)57-44(68)33(20-36(62)63)53-43(67)32(19-34(48)60)54-45(69)37(22(2)3)56-46(70)38(23(4)5)55-41(65)26(8)50-35(61)21-49-40(64)25(7)51-42(66)31(18-27-10-16-30(59)17-11-27)52-28-12-14-29(15-13-28)58(73)74/h10-17,22-26,31-33,37-39,52,59H,9,18-21H2,1-8H3,(H2,48,60)(H,49,64)(H,50,61)(H,51,66)(H,53,67)(H,54,69)(H,55,65)(H,56,70)(H,57,68)(H,62,63)(H,71,72)/t24-,25-,26-,31-,32-,33-,37-,38-,39-/m0/s1
InChIKey
PAKFTPHHACVRRQ-REOWVDCKSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(4-nitroanilino)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.4767 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.4840 310.9
[M+Na]+ 1064.4659 301.9
[M-H]- 1040.4694 321.9
[M+NH4]+ 1059.5105 312.8
[M+K]+ 1080.4399 300.8
[M+H-H2O]+ 1024.4740 286.4
[M+HCOO]- 1086.4749 311.9
[M+CH3COO]- 1100.4906 313.1
[M+Na-2H]- 1062.4514 363.7
[M]+ 1041.4762 353.6
[M]- 1041.4772 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.