CID 11399857

Schembl29885295

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

1
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

patents stripe