CID 474472

Qui-thr-ile-nle.psi.[coch2]-(d or l)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C50H68N12O9
SMILES
CCCC[C@@H](C(=O)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)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/C50H68N12O9/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/h8-11,13-14,16-17,19-20,24,27-29,33,36-38,42-43,63H,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-,42-,43-/m0/s1
InChIKey
KEPAXJGYCVILDS-NHENUNAOSA-N
Compound name
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-3-methylpentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

980.5232 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.53048 305.0
[M+Na]+ 1003.5124 302.3
[M-H]- 979.51592 309.3
[M+NH4]+ 998.55702 307.2
[M+K]+ 1019.4864 297.7
[M+H-H2O]+ 963.52046 279.7
[M+HCOO]- 1025.5214 306.6
[M+CH3COO]- 1039.5371 308.2
[M+Na-2H]- 1001.4979 344.2
[M]+ 980.52265 352.7
[M]- 980.52375 352.7
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.