CID 476719

Sqnykivq

Structural Information

Molecular Formula
C43H70N12O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C43H70N12O14/c1-5-22(4)35(42(67)54-34(21(2)3)41(66)51-28(43(68)69)14-16-32(47)59)55-38(63)26(8-6-7-17-44)50-39(64)29(18-23-9-11-24(57)12-10-23)52-40(65)30(19-33(48)60)53-37(62)27(13-15-31(46)58)49-36(61)25(45)20-56/h9-12,21-22,25-30,34-35,56-57H,5-8,13-20,44-45H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,61)(H,50,64)(H,51,66)(H,52,65)(H,53,62)(H,54,67)(H,55,63)(H,68,69)/t22-,25-,26-,27-,28-,29-,30-,34-,35-/m0/s1
InChIKey
QNFVWGPOLYMQAE-PJCZHVSHSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

978.5134 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.52068 306.7
[M+Na]+ 1001.5026 296.1
[M-H]- 977.50612 313.3
[M+NH4]+ 996.54722 306.3
[M+K]+ 1017.4766 298.2
[M+H-H2O]+ 961.51066 281.6
[M+HCOO]- 1023.5116 305.4
[M+CH3COO]- 1037.5273 306.8
[M+Na-2H]- 999.48807 352.4
[M]+ 978.51285 334.5
[M]- 978.51395 334.5
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.