CID 474475

Qui-thr-ile-nle.psi.[chohch2]-(dl)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C50H70N12O9
SMILES
CCCC[C@@H](C(CC(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C50H70N12O9/c1-5-7-15-36(58-48(70)42(28(3)6-2)61-49(71)43(29(4)63)62-47(69)39-27-56-34-16-10-11-17-35(34)57-39)40(64)26-33(25-30-19-20-31-13-8-9-14-32(31)24-30)45(67)60-38(21-22-41(51)65)46(68)59-37(44(52)66)18-12-23-55-50(53)54/h8-11,13-14,16-17,19-20,24,27-29,33,36-38,40,42-43,63-64H,5-7,12,15,18,21-23,25-26H2,1-4H3,(H2,51,65)(H2,52,66)(H,58,70)(H,59,68)(H,60,67)(H,61,71)(H,62,69)(H4,53,54,55)/t28-,29+,33?,36-,37-,38-,40?,42-,43-/m0/s1
InChIKey
OQIGZXXIHSHGLL-DRCUPHSKSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-4-hydroxy-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-2-(naphthalen-2-ylmethyl)nonanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

982.5389 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.54618 304.9
[M+Na]+ 1005.5281 302.1
[M-H]- 981.53162 309.0
[M+NH4]+ 1000.5727 307.0
[M+K]+ 1021.5021 298.1
[M+H-H2O]+ 965.53616 279.5
[M+HCOO]- 1027.5371 306.4
[M+CH3COO]- 1041.5528 308.0
[M+Na-2H]- 1003.5136 344.2
[M]+ 982.53835 351.7
[M]- 982.53945 351.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.