CID 11399857

Dtxsid401047354

Structural Information

Molecular Formula
C34H51N9O8
SMILES
CC/C=C/CC1C(C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC(=O)O)CC2=CC=CC=C2)C)CCCN=C(N)NC(=O)NC)C
InChI
InChI=1S/C34H51N9O8/c1-6-7-9-15-23-20(2)28(46)40-24(16-12-17-37-33(35)42-34(51)36-4)32(50)43(5)26(18-22-13-10-8-11-14-22)31(49)41-25(19-27(44)45)30(48)38-21(3)29(47)39-23/h7-11,13-14,20-21,23-26H,6,12,15-19H2,1-5H3,(H,38,48)(H,39,47)(H,40,46)(H,41,49)(H,44,45)(H4,35,36,37,42,51)/b9-7+/t20?,21-,23?,24-,25-,26-/m0/s1
InChIKey
OPFHYLNKVKPGNV-IBXWVKCVSA-N
Compound name
2-[(3S,6S,9S,12S)-12-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-9-benzyl-3,10,15-trimethyl-2,5,8,11,14-pentaoxo-16-[(E)-pent-2-enyl]-1,4,7,10,13-pentazacyclohexadec-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

713.38605 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.39333 276.6
[M+Na]+ 736.37527 277.7
[M-H]- 712.37877 265.3
[M+NH4]+ 731.41987 273.2
[M+K]+ 752.34921 259.4
[M+H-H2O]+ 696.38331 247.7
[M+HCOO]- 758.38425 274.0
[M+CH3COO]- 772.39990 284.1
[M+Na-2H]- 734.36072 288.1
[M]+ 713.38550 286.2
[M]- 713.38660 286.2
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.