CID 474474

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

Structural Information

Molecular Formula
C51H71N11O9
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=C4C=C3
InChI
InChI=1S/C51H71N11O9/c1-5-7-16-37(58-49(70)43(29(3)6-2)61-50(71)44(30(4)63)62-48(69)39-22-21-33-14-10-11-17-36(33)57-39)41(64)28-35(27-31-19-20-32-13-8-9-15-34(32)26-31)46(67)60-40(23-24-42(52)65)47(68)59-38(45(53)66)18-12-25-56-51(54)55/h8-11,13-15,17,19-22,26,29-30,35,37-38,40-41,43-44,63-64H,5-7,12,16,18,23-25,27-28H2,1-4H3,(H2,52,65)(H2,53,66)(H,58,70)(H,59,68)(H,60,67)(H,61,71)(H,62,69)(H4,54,55,56)/t29-,30+,35?,37-,38-,40-,41?,43-,44-/m0/s1
InChIKey
HGFLPJZUZJZWEX-ZVIPWFNHSA-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-(quinoline-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

981.54364 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.55092 306.9
[M+Na]+ 1004.5329 304.7
[M-H]- 980.53636 312.7
[M+NH4]+ 999.57746 309.8
[M+K]+ 1020.5068 301.5
[M+H-H2O]+ 964.54090 281.9
[M+HCOO]- 1026.5418 309.1
[M+CH3COO]- 1040.5575 310.6
[M+Na-2H]- 1002.5183 348.6
[M]+ 981.54309 355.3
[M]- 981.54419 355.3
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.