CID 146684850

Cl-cyanopeptolin w

Structural Information

Molecular Formula
C47H65ClN10O13
SMILES
CCC(C)C1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(CCC(=O)O)NC(=O)C)C
InChI
InChI=1S/C47H65ClN10O13/c1-6-24(2)38-46(70)71-25(3)39(56-41(65)31(52-26(4)59)16-19-37(62)63)43(67)53-30(13-10-20-51-47(49)50)40(64)54-32-15-18-36(61)58(44(32)68)34(22-27-11-8-7-9-12-27)45(69)57(5)33(42(66)55-38)23-28-14-17-35(60)29(48)21-28/h7-9,11-12,14,17,21,24-25,30-34,36,38-39,60-61H,6,10,13,15-16,18-20,22-23H2,1-5H3,(H,52,59)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)/t24?,25-,30-,31?,32-,33-,34-,36+,38?,39-/m0/s1
InChIKey
QEIMRSYKGCXPIU-PHZUTIMTSA-N
Compound name
4-acetamido-5-[[(2S,5S,11S,12S,15S,18S,21R)-2-benzyl-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1012.44214 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.4494 300.8
[M+Na]+ 1035.4314 300.6
[M-H]- 1011.4349 293.7
[M+NH4]+ 1030.4760 298.5
[M+K]+ 1051.4053 283.8
[M+H-H2O]+ 995.43940 273.1
[M+HCOO]- 1057.4403 298.6
[M+CH3COO]- 1071.4560 300.8
[M+Na-2H]- 1033.4168 321.3
[M]+ 1012.4416 316.9
[M]- 1012.4427 316.9
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.